(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

C38H37F4N3O3 — CID 155099035

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(C)c(C(F)(F)F)c1)[C@H](c1ccc(NC3CCCC3)cc1)N2C(=O)c1c(C)cccc1F
InChIInChI=1S/C38H37F4N3O3/c1-22-11-14-28(21-31(22)38(40,41)42)44-36(46)30-20-25-19-29(48-3)17-18-33(25)45(37(47)34-23(2)7-6-10-32(34)39)35(30)24-12-15-27(16-13-24)43-26-8-4-5-9-26/h6-7,10-19,21,26,30,35,43H,4-5,8-9,20H2,1-3H3,(H,44,46)/t30-,35-/m0/s1
InChIKeyXVFFCVQYKTYFCL-QGRQJHSQSA-N
MW659.72 g/mol
LogP9.02
Rot. Bonds7

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099035) has the molecular formula C38H37F4N3O3 and a molecular weight of 659.72 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099035
Molecular FormulaC38H37F4N3O3
Molecular Weight659.72 g/mol
Exact Mass659.28
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(C)c(C(F)(F)F)c1)[C@H](c1ccc(NC3CCCC3)cc1)N2C(=O)c1c(C)cccc1F
InChIInChI=1S/C38H37F4N3O3/c1-22-11-14-28(21-31(22)38(40,41)42)44-36(46)30-20-25-19-29(48-3)17-18-33(25)45(37(47)34-23(2)7-6-10-32(34)39)35(30)24-12-15-27(16-13-24)43-26-8-4-5-9-26/h6-7,10-19,21,26,30,35,43H,4-5,8-9,20H2,1-3H3,(H,44,46)/t30-,35-/m0/s1
InChIKeyXVFFCVQYKTYFCL-QGRQJHSQSA-N
XLogP9.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099035) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(C)c(C(F)(F)F)c1)[C@H](c1ccc(NC3CCCC3)cc1)N2C(=O)c1c(C)cccc1F.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is XVFFCVQYKTYFCL-QGRQJHSQSA-N. The full InChI is InChI=1S/C38H37F4N3O3/c1-22-11-14-28(21-31(22)38(40,41)42)44-36(46)30-20-25-19-29(48-3)17-18-33(25)45(37(47)34-23(2)7-6-10-32(34)39)35(30)24-12-15-27(16-13-24)43-26-8-4-5-9-26/h6-7,10-19,21,26,30,35,43H,4-5,8-9,20H2,1-3H3,(H,44,46)/t30-,35-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 659.72 g/mol, XLogP of 9.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).