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CAS 212631-61-3 N-(CYCLOPROPYLMETHOXY)-3,4,5-TRIFLUORO-2-[(4-IODO-2-METHYLPHENYL)AMINO]-BENZAMIDE molecular structure lightbox
CAS RN: 212631-61-3

N-(CYCLOPROPYLMETHOXY)-3,4,5-TRIFLUORO-2-[(4-IODO-2-METHYLPHENYL)AMINO]-BENZAMIDE

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7 package records5 with current stock2 grade groups
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Batchno.20251212 100mg In stock Inquiry
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  • Product code: starshine_CAS212631-61-3
  • Purity/Analytical Methods: >99.0%
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212631-61-3 / N-(cyclopropylmethoxy)-3,4,5-trifluoro-2-(4-iodo-2-methylanilino)benzamide

Standard CAS: 212631-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212631-61-3
Multi CAS
No
Molecular Formula
C18H16F3IN2O2
Molecular Weight
476.200000
Exact Mass
476.020860
SMILES
CC1=C(C=CC(=C1)I)NC2=C(C(=C(C=C2C(=O)NOCC3CC3)F)F)F
InChI
InChI=1S/C18H16F3IN2O2/c1-9-6-11(22)4-5-14(9)23-17-12(7-13(19)15(20)16(17)21)18(25)24-26-8-10-2-3-10/h4-7,10,23H,2-3,8H2,1H3,(H,24,25)
InChIKey
UHAXDAKQGVISBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
99.64
TPSA
50.36

LogP / Solubility

WLOGP
4.83
MLOGP
4.29
XLogP3
5.4
Consensus LogP
4.84
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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