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

C66H63ClF17N9O8S2 — CID 158091026

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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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(F)(F)F)CC4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CCC(C(F)(F)F)CC3)c2c1
InChIInChI=1S/C27H27F7N4O3S.C17H14F6N2O2.C12H7ClF3NO.C10H15FN2O2S/c1-14-10-18(20(28)12-22(14)37-42(3,40)41)15(2)35-25(39)16-4-5-21-19(11-16)23(13-24(36-21)27(32,33)34)38-8-6-17(7-9-38)26(29,30)31;18-16(19,20)10-3-5-25(6-4-10)13-8-14(17(21,22)23)24-12-2-1-9(15(26)27)7-11(12)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/h4-5,10-13,15,17,37H,6-9H2,1-3H3,(H,35,39);1-2,7-8,10H,3-6H2,(H,26,27);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;7-/m1..1/s1
InChIKeyFOCHDILEPRMOTA-QMNWBBAYSA-N
MW1532.84 g/mol
LogP16.71
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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxylic acid (PubChem CID 158091026) has the molecular formula C66H63ClF17N9O8S2 and a molecular weight of 1532.84 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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxylic acid
PubChem CID158091026
Molecular FormulaC66H63ClF17N9O8S2
Molecular Weight1532.84 g/mol
Exact Mass1531.37
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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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(F)(F)F)CC4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CCC(C(F)(F)F)CC3)c2c1
InChIInChI=1S/C27H27F7N4O3S.C17H14F6N2O2.C12H7ClF3NO.C10H15FN2O2S/c1-14-10-18(20(28)12-22(14)37-42(3,40)41)15(2)35-25(39)16-4-5-21-19(11-16)23(13-24(36-21)27(32,33)34)38-8-6-17(7-9-38)26(29,30)31;18-16(19,20)10-3-5-25(6-4-10)13-8-14(17(21,22)23)24-12-2-1-9(15(26)27)7-11(12)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/h4-5,10-13,15,17,37H,6-9H2,1-3H3,(H,35,39);1-2,7-8,10H,3-6H2,(H,26,27);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;7-/m1..1/s1
InChIKeyFOCHDILEPRMOTA-QMNWBBAYSA-N
XLogP16.71
TPSA246.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.84
LogP ≤ 516.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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]-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
(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;tert-butyl N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate;tert-butyl N-[4-[3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]phenyl]carbamate;tert-butyl N-[4-[(2R,3S)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]carbamate;2-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]quinoline-3-carboxamide;2-chloroquinoline-3-carboxylic acid;cyclopentanone;2-fluoro-6-methylbenzoyl chloride;methane;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;4-methyl-3-(trifluoromethyl)aniline
CID 159507107
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
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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 159956633
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

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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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]-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) 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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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(F)(F)F)CC4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(N3CCC(C(F)(F)F)CC3)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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxylic acid?
The InChIKey is FOCHDILEPRMOTA-QMNWBBAYSA-N. The full InChI is InChI=1S/C27H27F7N4O3S.C17H14F6N2O2.C12H7ClF3NO.C10H15FN2O2S/c1-14-10-18(20(28)12-22(14)37-42(3,40)41)15(2)35-25(39)16-4-5-21-19(11-16)23(13-24(36-21)27(32,33)34)38-8-6-17(7-9-38)26(29,30)31;18-16(19,20)10-3-5-25(6-4-10)13-8-14(17(21,22)23)24-12-2-1-9(15(26)27)7-11(12)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/h4-5,10-13,15,17,37H,6-9H2,1-3H3,(H,35,39);1-2,7-8,10H,3-6H2,(H,26,27);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;7-/m1..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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxylic acid has a molecular weight of 1532.84 g/mol, XLogP of 16.71, 12 rotatable bonds, 5 hydrogen bond donors, and 13 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]-2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxamide;2-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 158091026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).