N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C21H14ClF4N3O2S — CID 126330942

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)NC(=O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H14ClF4N3O2S/c22-17-6-5-13(7-16(17)21(24,25)26)28-19(31)10-32-20-15(9-27)14(8-18(30)29-20)11-1-3-12(23)4-2-11/h1-7,14H,8,10H2,(H,28,31)(H,29,30)/t14-/m1/s1
InChIKeyVQJGRYKYKFOIMK-CQSZACIVSA-N
MW483.87 g/mol
LogP5.21
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126330942) has the molecular formula C21H14ClF4N3O2S and a molecular weight of 483.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID126330942
Molecular FormulaC21H14ClF4N3O2S
Molecular Weight483.87 g/mol
Exact Mass483.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)NC(=O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H14ClF4N3O2S/c22-17-6-5-13(7-16(17)21(24,25)26)28-19(31)10-32-20-15(9-27)14(8-18(30)29-20)11-1-3-12(23)4-2-11/h1-7,14H,8,10H2,(H,28,31)(H,29,30)/t14-/m1/s1
InChIKeyVQJGRYKYKFOIMK-CQSZACIVSA-N
XLogP5.21
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126330942) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)NC(=O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is VQJGRYKYKFOIMK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H14ClF4N3O2S/c22-17-6-5-13(7-16(17)21(24,25)26)28-19(31)10-32-20-15(9-27)14(8-18(30)29-20)11-1-3-12(23)4-2-11/h1-7,14H,8,10H2,(H,28,31)(H,29,30)/t14-/m1/s1.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 483.87 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126330942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).