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

C38H37F4N3O2 — CID 155099021

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1ccc2c(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/C38H37F4N3O2/c1-22-11-18-33-26(19-22)20-30(36(46)44-29-15-12-23(2)31(21-29)38(40,41)42)35(45(33)37(47)34-24(3)7-6-10-32(34)39)25-13-16-28(17-14-25)43-27-8-4-5-9-27/h6-7,10-19,21,27,30,35,43H,4-5,8-9,20H2,1-3H3,(H,44,46)/t30-,35-/m0/s1
InChIKeyGFUJVRFDZJIBET-QGRQJHSQSA-N
MW643.73 g/mol
LogP9.32
Rot. Bonds6

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-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-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099021) has the molecular formula C38H37F4N3O2 and a molecular weight of 643.73 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-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-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099021
Molecular FormulaC38H37F4N3O2
Molecular Weight643.73 g/mol
Exact Mass643.28
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1ccc2c(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/C38H37F4N3O2/c1-22-11-18-33-26(19-22)20-30(36(46)44-29-15-12-23(2)31(21-29)38(40,41)42)35(45(33)37(47)34-24(3)7-6-10-32(34)39)25-13-16-28(17-14-25)43-27-8-4-5-9-27/h6-7,10-19,21,27,30,35,43H,4-5,8-9,20H2,1-3H3,(H,44,46)/t30-,35-/m0/s1
InChIKeyGFUJVRFDZJIBET-QGRQJHSQSA-N
XLogP9.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-methyl-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-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099021) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-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-methyl-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-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1ccc2c(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-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is GFUJVRFDZJIBET-QGRQJHSQSA-N. The full InChI is InChI=1S/C38H37F4N3O2/c1-22-11-18-33-26(19-22)20-30(36(46)44-29-15-12-23(2)31(21-29)38(40,41)42)35(45(33)37(47)34-24(3)7-6-10-32(34)39)25-13-16-28(17-14-25)43-27-8-4-5-9-27/h6-7,10-19,21,27,30,35,43H,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-methyl-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-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 643.73 g/mol, XLogP of 9.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).