N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

C25H19ClF3N3O2S — CID 4309288

IUPACN-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cccc(Cl)c2)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19ClF3N3O2S/c26-14-5-3-6-15(11-14)31-21(34)13-35-24-17(12-30)22(23-19(32-24)9-4-10-20(23)33)16-7-1-2-8-18(16)25(27,28)29/h1-3,5-8,11,22,32H,4,9-10,13H2,(H,31,34)
InChIKeyALAJJKAABXPETN-UHFFFAOYSA-N
MW517.96 g/mol
LogP6.16
Rot. Bonds5

About N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (PubChem CID 4309288) has the molecular formula C25H19ClF3N3O2S and a molecular weight of 517.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
PubChem CID4309288
Molecular FormulaC25H19ClF3N3O2S
Molecular Weight517.96 g/mol
Exact Mass517.08
IUPAC NameN-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cccc(Cl)c2)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19ClF3N3O2S/c26-14-5-3-6-15(11-14)31-21(34)13-35-24-17(12-30)22(23-19(32-24)9-4-10-20(23)33)16-7-1-2-8-18(16)25(27,28)29/h1-3,5-8,11,22,32H,4,9-10,13H2,(H,31,34)
InChIKeyALAJJKAABXPETN-UHFFFAOYSA-N
XLogP6.16
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.96
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3905184
N-(3-chlorophenyl)-2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 51518747
2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1315308
2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518841
2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518842
2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 51518831
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 98278429
2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28868880
2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 51518825
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 3741665
2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98367899

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (CID 4309288) is N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The InChIKey is ALAJJKAABXPETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S/c26-14-5-3-6-15(11-14)31-21(34)13-35-24-17(12-30)22(23-19(32-24)9-4-10-20(23)33)16-7-1-2-8-18(16)25(27,28)29/h1-3,5-8,11,22,32H,4,9-10,13H2,(H,31,34).
What are the key properties of N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 517.96 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[3-cyano-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4309288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).