(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C18H15F3N2O — CID 743168

IUPAC(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H15F3N2O/c1-10-12(9-22)16(17-14(23-10)7-4-8-15(17)24)11-5-2-3-6-13(11)18(19,20)21/h2-3,5-6,16,23H,4,7-8H2,1H3/t16-/m1/s1
InChIKeyXRZTVXSRWHMXRP-MRXNPFEDSA-N
MW332.32 g/mol
LogP4.20
Rot. Bonds1

About (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 743168) has the molecular formula C18H15F3N2O and a molecular weight of 332.32 g/mol. Its IUPAC name is (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID743168
Molecular FormulaC18H15F3N2O
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H15F3N2O/c1-10-12(9-22)16(17-14(23-10)7-4-8-15(17)24)11-5-2-3-6-13(11)18(19,20)21/h2-3,5-6,16,23H,4,7-8H2,1H3/t16-/m1/s1
InChIKeyXRZTVXSRWHMXRP-MRXNPFEDSA-N
XLogP4.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
CID 51056763
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106002
(4R)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878423
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 143690370
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
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-amino-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4088101

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 743168) is (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1.
What is the InChIKey of (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is XRZTVXSRWHMXRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-10-12(9-22)16(17-14(23-10)7-4-8-15(17)24)11-5-2-3-6-13(11)18(19,20)21/h2-3,5-6,16,23H,4,7-8H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 332.32 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 743168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).