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

C64H63ClF11N7O12S2 — CID 159956633

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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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(OC4CCOCC4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(OC3CCOCC3)c2c1
InChIInChI=1S/C26H27F4N3O5S.C16H14F3NO4.C12H7ClF3NO.C10H15FN2O2S/c1-14-10-18(20(27)12-22(14)33-39(3,35)36)15(2)31-25(34)16-4-5-21-19(11-16)23(13-24(32-21)26(28,29)30)38-17-6-8-37-9-7-17;17-16(18,19)14-8-13(24-10-3-5-23-6-4-10)11-7-9(15(21)22)1-2-12(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/h4-5,10-13,15,17,33H,6-9H2,1-3H3,(H,31,34);1-2,7-8,10H,3-6H2,(H,21,22);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;7-/m1..1/s1
InChIKeyOCUKMQJWLOFNBH-QMNWBBAYSA-N
MW1430.81 g/mol
LogP14.27
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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid (PubChem CID 159956633) has the molecular formula C64H63ClF11N7O12S2 and a molecular weight of 1430.81 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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid
PubChem CID159956633
Molecular FormulaC64H63ClF11N7O12S2
Molecular Weight1430.81 g/mol
Exact Mass1429.35
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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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(OC4CCOCC4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(OC3CCOCC3)c2c1
InChIInChI=1S/C26H27F4N3O5S.C16H14F3NO4.C12H7ClF3NO.C10H15FN2O2S/c1-14-10-18(20(27)12-22(14)33-39(3,35)36)15(2)31-25(34)16-4-5-21-19(11-16)23(13-24(32-21)26(28,29)30)38-17-6-8-37-9-7-17;17-16(18,19)14-8-13(24-10-3-5-23-6-4-10)11-7-9(15(21)22)1-2-12(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/h4-5,10-13,15,17,33H,6-9H2,1-3H3,(H,31,34);1-2,7-8,10H,3-6H2,(H,21,22);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;7-/m1..1/s1
InChIKeyOCUKMQJWLOFNBH-QMNWBBAYSA-N
XLogP14.27
TPSA277.42 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.81
LogP ≤ 514.27
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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid with MolForge

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Related Compounds

N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25009691
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
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyhexanoic acid;6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide;6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide;bis(3-(2-methoxyethoxy)propan-1-amine)
CID 158903607
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-(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-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide;4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 160938318
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
2-(2-aminoethoxy)ethanamine;N-[2-[6-[6-[bis(4-chlorophenyl)methyl]-4-[(1-methylsulfonylpiperidin-4-yl)amino]quinolin-2-yl]oxy-4-oxohexoxy]ethyl]-3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanamide;3-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxypropanoic acid;methane
CID 162047228
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;1-[4-chloro-2-(trifluoromethyl)quinolin-6-yl]ethanone;4-(cyclohexylamino)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide;4-(cyclohexylamino)-2-(trifluoromethyl)quinoline-6-carboxylic acid
CID 162145745

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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid (CID 159956633) 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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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(OC4CCOCC4)c3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1ccc2nc(C(F)(F)F)cc(OC3CCOCC3)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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid?
The InChIKey is OCUKMQJWLOFNBH-QMNWBBAYSA-N. The full InChI is InChI=1S/C26H27F4N3O5S.C16H14F3NO4.C12H7ClF3NO.C10H15FN2O2S/c1-14-10-18(20(27)12-22(14)33-39(3,35)36)15(2)31-25(34)16-4-5-21-19(11-16)23(13-24(32-21)26(28,29)30)38-17-6-8-37-9-7-17;17-16(18,19)14-8-13(24-10-3-5-23-6-4-10)11-7-9(15(21)22)1-2-12(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/h4-5,10-13,15,17,33H,6-9H2,1-3H3,(H,31,34);1-2,7-8,10H,3-6H2,(H,21,22);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]-4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid has a molecular weight of 1430.81 g/mol, XLogP of 14.27, 14 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-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxamide;4-(oxan-4-yloxy)-2-(trifluoromethyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 159956633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).