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CAS 1152782-19-8 A 1120 molecular structure lightbox
CAS RN: 1152782-19-8

A 1120

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Batchno.20250410 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1152782-19-8
  • Purity/Analytical Methods: >99.0%
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1152782-19-8 / 2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid

2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid | 2-(((4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)carbonyl)amino)benzoic acid | RefChem:446831

Standard CAS: 1152782-19-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1152782-19-8
Multi CAS
No
Molecular Formula
C20H19F3N2O3
Molecular Weight
392.400000
Exact Mass
392.134777
SMILES
C1CN(CCC1C2=CC=CC=C2C(F)(F)F)C(=O)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
InChIKey
MEAQCLPMSVEOQF-UHFFFAOYSA-N
Synonyms
2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid 2-(((4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)carbonyl)amino)benzoic acid RefChem:446831 A 1120 2-(4-(2-(Trifluoromethyl)phenyl)piperidine-1-carboxamido)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
97.41
TPSA
69.64

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
4.3
Consensus LogP
4.46
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501

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