(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

C109H102Cl3F10N9O9S — CID 163443229

IUPAC(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
SMILESCSF.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@@H]1c1ccc(NC2CCCC2)cc1.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@H]1c1ccc(NC2CCCC2)cc1.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/3C36H33ClF3N3O3.CH3FS/c3*37-31-11-5-4-10-28(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;1-3-2/h3*1,4-7,10-18,20,25,29,33,41,44H,2-3,8-9,19,21H2,(H,42,45);1H3/t3*29-,33-;/m100./s1
InChIKeyBAIPUOPSSUQXOE-ZMUZWGSVSA-N
MW2010.47 g/mol
LogP26.45
Rot. Bonds21

About (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

(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 (PubChem CID 163443229) has the molecular formula C109H102Cl3F10N9O9S and a molecular weight of 2010.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163443229
Molecular FormulaC109H102Cl3F10N9O9S
Molecular Weight2010.47 g/mol
Exact Mass2007.64
IUPAC Name(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
SMILESCSF.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@@H]1c1ccc(NC2CCCC2)cc1.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@H]1c1ccc(NC2CCCC2)cc1.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/3C36H33ClF3N3O3.CH3FS/c3*37-31-11-5-4-10-28(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;1-3-2/h3*1,4-7,10-18,20,25,29,33,41,44H,2-3,8-9,19,21H2,(H,42,45);1H3/t3*29-,33-;/m100./s1
InChIKeyBAIPUOPSSUQXOE-ZMUZWGSVSA-N
XLogP26.45
TPSA245.01 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002010.47
LogP ≤ 526.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155113774
(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
(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
(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907751
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
(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 126669759
(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907619
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
10-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepine-9-carboxamide
CID 174188176
(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
CID 171362478
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide
CID 139317546

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSF.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@@H]1c1ccc(NC2CCCC2)cc1.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@H]1c1ccc(NC2CCCC2)cc1.O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1Cc2ccccc2N(C(=O)c2ccccc2Cl)[C@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (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?
The InChIKey is BAIPUOPSSUQXOE-ZMUZWGSVSA-N. The full InChI is InChI=1S/3C36H33ClF3N3O3.CH3FS/c3*37-31-11-5-4-10-28(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;1-3-2/h3*1,4-7,10-18,20,25,29,33,41,44H,2-3,8-9,19,21H2,(H,42,45);1H3/t3*29-,33-;/m100./s1.
What are the key properties of (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?
(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 has a molecular weight of 2010.47 g/mol, XLogP of 26.45, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163443229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).