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CAS 1018830-99-3 Methanone, [2-amino-4-[3-(trifluoromethyl)phenyl]-3-thienyl]phenyl- molecular structure lightbox
CAS RN: 1018830-99-3

Methanone, [2-amino-4-[3-(trifluoromethyl)phenyl]-3-thienyl]phenyl-

  • Product code: SSC-002942
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1018830-99-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1018830-99-3 / [2-amino-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone

VCP171 | (2-amino-4-(3-(trifluoromethyl)phenyl)thiophen-3-yl)(phenyl)methanone | VPC171

Standard CAS: 1018830-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1018830-99-3
Multi CAS
No
Molecular Formula
C18H12F3NOS
Molecular Weight
347.400000
Exact Mass
347.059170
SMILES
C1=CC=C(C=C1)C(=O)C2=C(SC=C2C3=CC(=CC=C3)C(F)(F)F)N
InChI
InChI=1S/C18H12F3NOS/c19-18(20,21)13-8-4-7-12(9-13)14-10-24-17(22)15(14)16(23)11-5-2-1-3-6-11/h1-10H,22H2
InChIKey
HNHLVOBHWXLIGP-UHFFFAOYSA-N
Synonyms
VCP171 (2-amino-4-(3-(trifluoromethyl)phenyl)thiophen-3-yl)(phenyl)methanone VPC171 [2-amino-4-[3-(trifluoromethyl)phenyl]-3-thienyl]phenyl-methanone [2-amino-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.04
TPSA
43.09

LogP / Solubility

WLOGP
5.25
MLOGP
4.64
XLogP3
5.7
Consensus LogP
5.2
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
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
No
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

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

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