3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide

C17H12ClF3N2OS — CID 112812080

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide
SMILESN#Cc1ccccc1NC(=O)CCSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N2OS/c18-14-6-5-12(9-13(14)17(19,20)21)25-8-7-16(24)23-15-4-2-1-3-11(15)10-22/h1-6,9H,7-8H2,(H,23,24)
InChIKeyPVEFETRXAYZSNA-UHFFFAOYSA-N
MW384.81 g/mol
LogP5.35
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide

3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide (PubChem CID 112812080) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide
PubChem CID112812080
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide
SMILESN#Cc1ccccc1NC(=O)CCSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3N2OS/c18-14-6-5-12(9-13(14)17(19,20)21)25-8-7-16(24)23-15-4-2-1-3-11(15)10-22/h1-6,9H,7-8H2,(H,23,24)
InChIKeyPVEFETRXAYZSNA-UHFFFAOYSA-N
XLogP5.35
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.81
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide (CID 112812080) is 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide is N#Cc1ccccc1NC(=O)CCSc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide?
The InChIKey is PVEFETRXAYZSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c18-14-6-5-12(9-13(14)17(19,20)21)25-8-7-16(24)23-15-4-2-1-3-11(15)10-22/h1-6,9H,7-8H2,(H,23,24).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide has a molecular weight of 384.81 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 112812080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).