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

C62H61ClF11N9O10S2 — CID 160851803

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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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(N4CC[C@H](O)C4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CC[C@H](O)C3)c2c1
InChIInChI=1S/C25H26F4N4O4S.C15H13F3N2O3.C12H7ClF3NO.C10H15FN2O2S/c1-13-8-17(19(26)10-21(13)32-38(3,36)37)14(2)30-24(35)15-4-5-20-18(9-15)22(33-7-6-16(34)12-33)11-23(31-20)25(27,28)29;16-15(17,18)13-6-12(20-4-3-9(21)7-20)10-5-8(14(22)23)1-2-11(10)19-13;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/h4-5,8-11,14,16,32,34H,6-7,12H2,1-3H3,(H,30,35);1-2,5-6,9,21H,3-4,7H2,(H,22,23);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t14-,16+;9-;;7-/m10.1/s1
InChIKeySJIUYNJDRYQJHJ-RNUOAZHWSA-N
MW1400.79 g/mol
LogP12.29
Rot. Bonds12

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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid (PubChem CID 160851803) has the molecular formula C62H61ClF11N9O10S2 and a molecular weight of 1400.79 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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid
PubChem CID160851803
Molecular FormulaC62H61ClF11N9O10S2
Molecular Weight1400.79 g/mol
Exact Mass1399.35
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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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(N4CC[C@H](O)C4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CC[C@H](O)C3)c2c1
InChIInChI=1S/C25H26F4N4O4S.C15H13F3N2O3.C12H7ClF3NO.C10H15FN2O2S/c1-13-8-17(19(26)10-21(13)32-38(3,36)37)14(2)30-24(35)15-4-5-20-18(9-15)22(33-7-6-16(34)12-33)11-23(31-20)25(27,28)29;16-15(17,18)13-6-12(20-4-3-9(21)7-20)10-5-8(14(22)23)1-2-11(10)19-13;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/h4-5,8-11,14,16,32,34H,6-7,12H2,1-3H3,(H,30,35);1-2,5-6,9,21H,3-4,7H2,(H,22,23);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t14-,16+;9-;;7-/m10.1/s1
InChIKeySJIUYNJDRYQJHJ-RNUOAZHWSA-N
XLogP12.29
TPSA287.44 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001400.79
LogP ≤ 512.29
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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid with MolForge

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

Launch Full Analysis

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-[(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
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-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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid (CID 160851803) 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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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(N4CC[C@H](O)C4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CC[C@H](O)C3)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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid?
The InChIKey is SJIUYNJDRYQJHJ-RNUOAZHWSA-N. The full InChI is InChI=1S/C25H26F4N4O4S.C15H13F3N2O3.C12H7ClF3NO.C10H15FN2O2S/c1-13-8-17(19(26)10-21(13)32-38(3,36)37)14(2)30-24(35)15-4-5-20-18(9-15)22(33-7-6-16(34)12-33)11-23(31-20)25(27,28)29;16-15(17,18)13-6-12(20-4-3-9(21)7-20)10-5-8(14(22)23)1-2-11(10)19-13;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/h4-5,8-11,14,16,32,34H,6-7,12H2,1-3H3,(H,30,35);1-2,5-6,9,21H,3-4,7H2,(H,22,23);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t14-,16+;9-;;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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid has a molecular weight of 1400.79 g/mol, XLogP of 12.29, 12 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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 160851803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).