N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide

C17H12ClF3N2O2S — CID 14064757

IUPACN-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
SMILESN#Cc1ccc(NC(=O)C(O)(CSc2ccccc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N2O2S/c18-14-8-12(7-6-11(14)9-22)23-15(24)16(25,17(19,20)21)10-26-13-4-2-1-3-5-13/h1-8,25H,10H2,(H,23,24)
InChIKeyCRRPBMSUTKXFEN-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.24
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide

N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide (PubChem CID 14064757) has the molecular formula C17H12ClF3N2O2S and a molecular weight of 400.81 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
PubChem CID14064757
Molecular FormulaC17H12ClF3N2O2S
Molecular Weight400.81 g/mol
Exact Mass400.03
IUPAC NameN-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
SMILESN#Cc1ccc(NC(=O)C(O)(CSc2ccccc2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N2O2S/c18-14-8-12(7-6-11(14)9-22)23-15(24)16(25,17(19,20)21)10-26-13-4-2-1-3-5-13/h1-8,25H,10H2,(H,23,24)
InChIKeyCRRPBMSUTKXFEN-UHFFFAOYSA-N
XLogP4.24
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide (CID 14064757) is N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide is N#Cc1ccc(NC(=O)C(O)(CSc2ccccc2)C(F)(F)F)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
The InChIKey is CRRPBMSUTKXFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2S/c18-14-8-12(7-6-11(14)9-22)23-15(24)16(25,17(19,20)21)10-26-13-4-2-1-3-5-13/h1-8,25H,10H2,(H,23,24).
What are the key properties of N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide has a molecular weight of 400.81 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide is sourced from PubChem (CID 14064757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).