N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide

C18H14F4N2OS — CID 23134401

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
SMILESCC(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N2OS/c1-11(10-26-15-6-3-13(19)4-7-15)17(25)24-14-5-2-12(9-23)16(8-14)18(20,21)22/h2-8,11H,10H2,1H3,(H,24,25)
InChIKeyRGCBQVJAMPFHBA-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.08
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide (PubChem CID 23134401) has the molecular formula C18H14F4N2OS and a molecular weight of 382.38 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
PubChem CID23134401
Molecular FormulaC18H14F4N2OS
Molecular Weight382.38 g/mol
Exact Mass382.08
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
SMILESCC(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N2OS/c1-11(10-26-15-6-3-13(19)4-7-15)17(25)24-14-5-2-12(9-23)16(8-14)18(20,21)22/h2-8,11H,10H2,1H3,(H,24,25)
InChIKeyRGCBQVJAMPFHBA-UHFFFAOYSA-N
XLogP5.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143036883
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 144981955
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
2-(azetidin-3-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]propanamide
CID 116678216
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 155549420
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
[(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate
CID 143992152

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide (CID 23134401) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide is CC(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide?
The InChIKey is RGCBQVJAMPFHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2OS/c1-11(10-26-15-6-3-13(19)4-7-15)17(25)24-14-5-2-12(9-23)16(8-14)18(20,21)22/h2-8,11H,10H2,1H3,(H,24,25).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide has a molecular weight of 382.38 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide is sourced from PubChem (CID 23134401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).