(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

C37H34F5N3O3 — CID 155099058

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2cccc(F)c2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C37H34F5N3O3/c1-21-6-4-10-31(39)33(21)36(48)45-32-11-5-9-30(38)27(32)19-28(34(45)22-12-15-25(16-13-22)43-24-7-2-3-8-24)35(47)44-26-17-14-23(20-46)29(18-26)37(40,41)42/h4-6,9-18,24,28,34,43,46H,2-3,7-8,19-20H2,1H3,(H,44,47)/t28-,34-/m0/s1
InChIKeyHTKQIQPNSSPBJO-GVYVVWIYSA-N
MW663.69 g/mol
LogP8.34
Rot. Bonds7

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099058) has the molecular formula C37H34F5N3O3 and a molecular weight of 663.69 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099058
Molecular FormulaC37H34F5N3O3
Molecular Weight663.69 g/mol
Exact Mass663.25
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2cccc(F)c2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C37H34F5N3O3/c1-21-6-4-10-31(39)33(21)36(48)45-32-11-5-9-30(38)27(32)19-28(34(45)22-12-15-25(16-13-22)43-24-7-2-3-8-24)35(47)44-26-17-14-23(20-46)29(18-26)37(40,41)42/h4-6,9-18,24,28,34,43,46H,2-3,7-8,19-20H2,1H3,(H,44,47)/t28-,34-/m0/s1
InChIKeyHTKQIQPNSSPBJO-GVYVVWIYSA-N
XLogP8.34
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-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]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099058) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cccc(F)c1C(=O)N1c2cccc(F)c2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is HTKQIQPNSSPBJO-GVYVVWIYSA-N. The full InChI is InChI=1S/C37H34F5N3O3/c1-21-6-4-10-31(39)33(21)36(48)45-32-11-5-9-30(38)27(32)19-28(34(45)22-12-15-25(16-13-22)43-24-7-2-3-8-24)35(47)44-26-17-14-23(20-46)29(18-26)37(40,41)42/h4-6,9-18,24,28,34,43,46H,2-3,7-8,19-20H2,1H3,(H,44,47)/t28-,34-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 663.69 g/mol, XLogP of 8.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-5-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).