N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid

C64H65ClF11N9O10S2 — CID 158785658

IUPACN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
SMILESCC(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC[C@H]4CO)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CCC[C@H]3CO)c2c1
InChIInChI=1S/C26H28F4N4O4S.C16H15F3N2O3.C12H7ClF3NO.C10H15FN2O2S/c1-14-9-18(20(27)11-22(14)33-39(3,37)38)15(2)31-25(36)16-6-7-21-19(10-16)23(12-24(32-21)26(28,29)30)34-8-4-5-17(34)13-35;17-16(18,19)14-7-13(21-5-1-2-10(21)8-22)11-6-9(15(23)24)3-4-12(11)20-14;1-6(18)7-2-3-10-8(4-7)9(13)5-11(17-10)12(14,15)16;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h6-7,9-12,15,17,33,35H,4-5,8,13H2,1-3H3,(H,31,36);3-4,6-7,10,22H,1-2,5,8H2,(H,23,24);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-,17+;10-;;7-/m10.1/s1
InChIKeyIRQMWCUSSKBAQG-OPFBULKCSA-N
MW1428.84 g/mol
LogP13.07
Rot. Bonds14

About N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid

N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid (PubChem CID 158785658) has the molecular formula C64H65ClF11N9O10S2 and a molecular weight of 1428.84 g/mol. Its IUPAC name is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid.

Molecular Properties

Compound NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
PubChem CID158785658
Molecular FormulaC64H65ClF11N9O10S2
Molecular Weight1428.84 g/mol
Exact Mass1427.38
IUPAC NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
SMILESCC(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC[C@H]4CO)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CCC[C@H]3CO)c2c1
InChIInChI=1S/C26H28F4N4O4S.C16H15F3N2O3.C12H7ClF3NO.C10H15FN2O2S/c1-14-9-18(20(27)11-22(14)33-39(3,37)38)15(2)31-25(36)16-6-7-21-19(10-16)23(12-24(32-21)26(28,29)30)34-8-4-5-17(34)13-35;17-16(18,19)14-7-13(21-5-1-2-10(21)8-22)11-6-9(15(23)24)3-4-12(11)20-14;1-6(18)7-2-3-10-8(4-7)9(13)5-11(17-10)12(14,15)16;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h6-7,9-12,15,17,33,35H,4-5,8,13H2,1-3H3,(H,31,36);3-4,6-7,10,22H,1-2,5,8H2,(H,23,24);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-,17+;10-;;7-/m10.1/s1
InChIKeyIRQMWCUSSKBAQG-OPFBULKCSA-N
XLogP13.07
TPSA287.44 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001428.84
LogP ≤ 513.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid with MolForge

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Related Compounds

N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(4-hydroxypiperidin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-hydroxypiperidin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 157559470
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxylic acid
CID 158091026
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 158785657
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinoline-6-carboxamide;4-morpholin-4-yl-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 159738665
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;4-(4,4-difluoropiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 159793602
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 159879611
6-acetyl-2-(trifluoromethyl)-1H-quinolin-4-one;N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-(4-aminophenyl)ethanone;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;ethyl 4,4,4-trifluoro-3-oxobutanoate;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-pyrrolidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide;4-pyrrolidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 160096741
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 160400163
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 160739071
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 160851802
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 160851803
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide;4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 160938318

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid?
The IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid (CID 158785658) is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid.
What is the SMILES notation for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid?
The canonical SMILES for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid is CC(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCC[C@H]4CO)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CCC[C@H]3CO)c2c1.
What is the InChIKey of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid?
The InChIKey is IRQMWCUSSKBAQG-OPFBULKCSA-N. The full InChI is InChI=1S/C26H28F4N4O4S.C16H15F3N2O3.C12H7ClF3NO.C10H15FN2O2S/c1-14-9-18(20(27)11-22(14)33-39(3,37)38)15(2)31-25(36)16-6-7-21-19(10-16)23(12-24(32-21)26(28,29)30)34-8-4-5-17(34)13-35;17-16(18,19)14-7-13(21-5-1-2-10(21)8-22)11-6-9(15(23)24)3-4-12(11)20-14;1-6(18)7-2-3-10-8(4-7)9(13)5-11(17-10)12(14,15)16;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h6-7,9-12,15,17,33,35H,4-5,8,13H2,1-3H3,(H,31,36);3-4,6-7,10,22H,1-2,5,8H2,(H,23,24);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-,17+;10-;;7-/m10.1/s1.
What are the key properties of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid?
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid has a molecular weight of 1428.84 g/mol, XLogP of 13.07, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 158785658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).