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

C37H34F5N3O2 — CID 155099016

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2Cc3cc(F)ccc3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C37H34F5N3O2/c1-21-10-14-28(20-30(21)37(40,41)42)44-35(46)29-19-24-18-25(38)13-17-32(24)45(36(47)33-22(2)6-5-9-31(33)39)34(29)23-11-15-27(16-12-23)43-26-7-3-4-8-26/h5-6,9-18,20,26,29,34,43H,3-4,7-8,19H2,1-2H3,(H,44,46)/t29-,34-/m0/s1
InChIKeyNRUPXULGOPESTB-DODOAAEWSA-N
MW647.69 g/mol
LogP9.15
Rot. Bonds6

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

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099016) has the molecular formula C37H34F5N3O2 and a molecular weight of 647.69 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099016
Molecular FormulaC37H34F5N3O2
Molecular Weight647.69 g/mol
Exact Mass647.26
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2Cc3cc(F)ccc3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C37H34F5N3O2/c1-21-10-14-28(20-30(21)37(40,41)42)44-35(46)29-19-24-18-25(38)13-17-32(24)45(36(47)33-22(2)6-5-9-31(33)39)34(29)23-11-15-27(16-12-23)43-26-7-3-4-8-26/h5-6,9-18,20,26,29,34,43H,3-4,7-8,19H2,1-2H3,(H,44,46)/t29-,34-/m0/s1
InChIKeyNRUPXULGOPESTB-DODOAAEWSA-N
XLogP9.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-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]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099016) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-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]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1ccc(NC(=O)[C@H]2Cc3cc(F)ccc3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is NRUPXULGOPESTB-DODOAAEWSA-N. The full InChI is InChI=1S/C37H34F5N3O2/c1-21-10-14-28(20-30(21)37(40,41)42)44-35(46)29-19-24-18-25(38)13-17-32(24)45(36(47)33-22(2)6-5-9-31(33)39)34(29)23-11-15-27(16-12-23)43-26-7-3-4-8-26/h5-6,9-18,20,26,29,34,43H,3-4,7-8,19H2,1-2H3,(H,44,46)/t29-,34-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 647.69 g/mol, XLogP of 9.15, 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]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).