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

C19H13ClF3N3O2S2 — CID 126154747

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)NC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C19H13ClF3N3O2S2/c20-13-4-3-10(19(21,22)23)6-14(13)25-17(28)9-30-18-12(8-24)11(7-16(27)26-18)15-2-1-5-29-15/h1-6,11H,7,9H2,(H,25,28)(H,26,27)/t11-/m0/s1
InChIKeyPWHZDPDPQYASGM-NSHDSACASA-N
MW471.91 g/mol
LogP5.13
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126154747) has the molecular formula C19H13ClF3N3O2S2 and a molecular weight of 471.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID126154747
Molecular FormulaC19H13ClF3N3O2S2
Molecular Weight471.91 g/mol
Exact Mass471.01
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)NC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C19H13ClF3N3O2S2/c20-13-4-3-10(19(21,22)23)6-14(13)25-17(28)9-30-18-12(8-24)11(7-16(27)26-18)15-2-1-5-29-15/h1-6,11H,7,9H2,(H,25,28)(H,26,27)/t11-/m0/s1
InChIKeyPWHZDPDPQYASGM-NSHDSACASA-N
XLogP5.13
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 126330638
2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 126138881
N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126141786
N-benzyl-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126132360
N-benzyl-2-[[(4R)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126132375
2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126325247
6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2909923
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
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 42498078
2-[[(4S)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 42498055
2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126318687
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3335671

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126154747) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)NC(=O)C[C@@H]1c1cccs1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is PWHZDPDPQYASGM-NSHDSACASA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S2/c20-13-4-3-10(19(21,22)23)6-14(13)25-17(28)9-30-18-12(8-24)11(7-16(27)26-18)15-2-1-5-29-15/h1-6,11H,7,9H2,(H,25,28)(H,26,27)/t11-/m0/s1.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 471.91 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126154747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).