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-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid

C64H67ClF11N11O8S2 — CID 161201243

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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid
SMILESCC(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1.CN1CCN(c2cc(C(F)(F)F)nc3ccc(C(=O)O)cc23)CC1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCN(C)CC4)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H29F4N5O3S.C16H16F3N3O2.C12H7ClF3NO.C10H15FN2O2S/c1-15-11-18(20(27)13-22(15)33-39(4,37)38)16(2)31-25(36)17-5-6-21-19(12-17)23(14-24(32-21)26(28,29)30)35-9-7-34(3)8-10-35;1-21-4-6-22(7-5-21)13-9-14(16(17,18)19)20-12-3-2-10(15(23)24)8-11(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/h5-6,11-14,16,33H,7-10H2,1-4H3,(H,31,36);2-3,8-9H,4-7H2,1H3,(H,23,24);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t16-;;;7-/m1..1/s1
InChIKeyUUZURNMDKTWGOB-HKJHVZBFSA-N
MW1426.87 g/mol
LogP12.65
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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid (PubChem CID 161201243) has the molecular formula C64H67ClF11N11O8S2 and a molecular weight of 1426.87 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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid
PubChem CID161201243
Molecular FormulaC64H67ClF11N11O8S2
Molecular Weight1426.87 g/mol
Exact Mass1425.41
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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid
SMILESCC(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1.CN1CCN(c2cc(C(F)(F)F)nc3ccc(C(=O)O)cc23)CC1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCN(C)CC4)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C26H29F4N5O3S.C16H16F3N3O2.C12H7ClF3NO.C10H15FN2O2S/c1-15-11-18(20(27)13-22(15)33-39(4,37)38)16(2)31-25(36)17-5-6-21-19(12-17)23(14-24(32-21)26(28,29)30)35-9-7-34(3)8-10-35;1-21-4-6-22(7-5-21)13-9-14(16(17,18)19)20-12-3-2-10(15(23)24)8-11(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/h5-6,11-14,16,33H,7-10H2,1-4H3,(H,31,36);2-3,8-9H,4-7H2,1H3,(H,23,24);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t16-;;;7-/m1..1/s1
InChIKeyUUZURNMDKTWGOB-HKJHVZBFSA-N
XLogP12.65
TPSA253.46 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.87
LogP ≤ 512.65
H-Bond Donors ≤ 55
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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid with MolForge

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Related Compounds

5-[2-[3-[[5-[2-[3-[[2-[(8-Chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 139480143
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
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

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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid (CID 161201243) 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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid is CC(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1.CN1CCN(c2cc(C(F)(F)F)nc3ccc(C(=O)O)cc23)CC1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)cc(N4CCN(C)CC4)c3c2)c(F)cc1NS(C)(=O)=O.
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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid?
The InChIKey is UUZURNMDKTWGOB-HKJHVZBFSA-N. The full InChI is InChI=1S/C26H29F4N5O3S.C16H16F3N3O2.C12H7ClF3NO.C10H15FN2O2S/c1-15-11-18(20(27)13-22(15)33-39(4,37)38)16(2)31-25(36)17-5-6-21-19(12-17)23(14-24(32-21)26(28,29)30)35-9-7-34(3)8-10-35;1-21-4-6-22(7-5-21)13-9-14(16(17,18)19)20-12-3-2-10(15(23)24)8-11(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/h5-6,11-14,16,33H,7-10H2,1-4H3,(H,31,36);2-3,8-9H,4-7H2,1H3,(H,23,24);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t16-;;;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]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid has a molecular weight of 1426.87 g/mol, XLogP of 12.65, 12 rotatable bonds, 5 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-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 161201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).