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

C37H36F3N3O3 — CID 155099020

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1ccccc1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C37H36F3N3O3/c1-23-8-2-6-12-30(23)36(46)43-33-13-7-3-9-25(33)20-31(34(43)24-14-17-28(18-15-24)41-27-10-4-5-11-27)35(45)42-29-19-16-26(22-44)32(21-29)37(38,39)40/h2-3,6-9,12-19,21,27,31,34,41,44H,4-5,10-11,20,22H2,1H3,(H,42,45)/t31-,34-/m0/s1
InChIKeyGTXVTISPXHYPNA-VBTAUBHQSA-N
MW627.71 g/mol
LogP8.06
Rot. Bonds7

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

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099020) has the molecular formula C37H36F3N3O3 and a molecular weight of 627.71 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099020
Molecular FormulaC37H36F3N3O3
Molecular Weight627.71 g/mol
Exact Mass627.27
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1ccccc1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C37H36F3N3O3/c1-23-8-2-6-12-30(23)36(46)43-33-13-7-3-9-25(33)20-31(34(43)24-14-17-28(18-15-24)41-27-10-4-5-11-27)35(45)42-29-19-16-26(22-44)32(21-29)37(38,39)40/h2-3,6-9,12-19,21,27,31,34,41,44H,4-5,10-11,20,22H2,1H3,(H,42,45)/t31-,34-/m0/s1
InChIKeyGTXVTISPXHYPNA-VBTAUBHQSA-N
XLogP8.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099020) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1ccccc1C(=O)N1c2ccccc2C[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]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is GTXVTISPXHYPNA-VBTAUBHQSA-N. The full InChI is InChI=1S/C37H36F3N3O3/c1-23-8-2-6-12-30(23)36(46)43-33-13-7-3-9-25(33)20-31(34(43)24-14-17-28(18-15-24)41-27-10-4-5-11-27)35(45)42-29-19-16-26(22-44)32(21-29)37(38,39)40/h2-3,6-9,12-19,21,27,31,34,41,44H,4-5,10-11,20,22H2,1H3,(H,42,45)/t31-,34-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 627.71 g/mol, XLogP of 8.06, 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]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).