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

C36H33F4N3O3 — CID 155099040

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESO=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2F)[C@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H33F4N3O3/c37-31-11-5-4-10-28(31)35(46)43-32-12-6-1-7-23(32)19-29(33(43)22-13-16-26(17-14-22)41-25-8-2-3-9-25)34(45)42-27-18-15-24(21-44)30(20-27)36(38,39)40/h1,4-7,10-18,20,25,29,33,41,44H,2-3,8-9,19,21H2,(H,42,45)/t29-,33-/m0/s1
InChIKeyRTOZPUMZMPOPSG-ZQAZVOLISA-N
MW631.67 g/mol
LogP7.89
Rot. Bonds7

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

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099040) has the molecular formula C36H33F4N3O3 and a molecular weight of 631.67 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099040
Molecular FormulaC36H33F4N3O3
Molecular Weight631.67 g/mol
Exact Mass631.25
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESO=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2F)[C@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H33F4N3O3/c37-31-11-5-4-10-28(31)35(46)43-32-12-6-1-7-23(32)19-29(33(43)22-13-16-26(17-14-22)41-25-8-2-3-9-25)34(45)42-27-18-15-24(21-44)30(20-27)36(38,39)40/h1,4-7,10-18,20,25,29,33,41,44H,2-3,8-9,19,21H2,(H,42,45)/t29-,33-/m0/s1
InChIKeyRTOZPUMZMPOPSG-ZQAZVOLISA-N
XLogP7.89
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099040) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-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]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2F)[C@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is RTOZPUMZMPOPSG-ZQAZVOLISA-N. The full InChI is InChI=1S/C36H33F4N3O3/c37-31-11-5-4-10-28(31)35(46)43-32-12-6-1-7-23(32)19-29(33(43)22-13-16-26(17-14-22)41-25-8-2-3-9-25)34(45)42-27-18-15-24(21-44)30(20-27)36(38,39)40/h1,4-7,10-18,20,25,29,33,41,44H,2-3,8-9,19,21H2,(H,42,45)/t29-,33-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 631.67 g/mol, XLogP of 7.89, 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]-1-(2-fluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).