(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

C36H35F4N3O4 — CID 166907643

IUPAC(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)C1c1ccc(NCC(C)(C)O)cc1
InChIInChI=1S/C36H35F4N3O4/c1-21-7-6-9-29(37)31(21)34(46)43-30-10-5-4-8-23(30)17-27(32(43)22-11-14-25(15-12-22)41-20-35(2,3)47)33(45)42-26-16-13-24(19-44)28(18-26)36(38,39)40/h4-16,18,27,32,41,44,47H,17,19-20H2,1-3H3,(H,42,45)/t27-,32?/m0/s1
InChIKeyGWPFYECXZCNLIX-BSXJZHEVSA-N
MW649.69 g/mol
LogP7.03
Rot. Bonds8

About (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 166907643) has the molecular formula C36H35F4N3O4 and a molecular weight of 649.69 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID166907643
Molecular FormulaC36H35F4N3O4
Molecular Weight649.69 g/mol
Exact Mass649.26
IUPAC Name(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)C1c1ccc(NCC(C)(C)O)cc1
InChIInChI=1S/C36H35F4N3O4/c1-21-7-6-9-29(37)31(21)34(46)43-30-10-5-4-8-23(30)17-27(32(43)22-11-14-25(15-12-22)41-20-35(2,3)47)33(45)42-26-16-13-24(19-44)28(18-26)36(38,39)40/h4-16,18,27,32,41,44,47H,17,19-20H2,1-3H3,(H,42,45)/t27-,32?/m0/s1
InChIKeyGWPFYECXZCNLIX-BSXJZHEVSA-N
XLogP7.03
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide with MolForge

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Related Compounds

tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate
CID 155122279
2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155113774
(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide
CID 163525595
(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
(2S,3R)-1-(2-chlorobenzoyl)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;bis((2R,3S)-1-(2-chlorobenzoyl)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide);methyl thiohypofluorite
CID 163443229
(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907751
cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
CID 156738073
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 121381991
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
CID 139317788

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 166907643) is (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)C1c1ccc(NCC(C)(C)O)cc1.
What is the InChIKey of (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is GWPFYECXZCNLIX-BSXJZHEVSA-N. The full InChI is InChI=1S/C36H35F4N3O4/c1-21-7-6-9-29(37)31(21)34(46)43-30-10-5-4-8-23(30)17-27(32(43)22-11-14-25(15-12-22)41-20-35(2,3)47)33(45)42-26-16-13-24(19-44)28(18-26)36(38,39)40/h4-16,18,27,32,41,44,47H,17,19-20H2,1-3H3,(H,42,45)/t27-,32?/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 649.69 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 166907643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).