N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone

C65H70F8N10O6S2 — CID 158699890

IUPACN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCC(Cc4ccccc4)CC3)c2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(N4CCC(Cc5ccccc5)CC4)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C32H33F4N5O3S.C23H22F3N3O.C10H15FN2O2S/c1-19-15-24(26(33)18-28(19)40-45(3,43)44)20(2)37-30(42)23-9-10-27-25(17-23)29(39-31(38-27)32(34,35)36)41-13-11-22(12-14-41)16-21-7-5-4-6-8-21;1-15(30)18-7-8-20-19(14-18)21(28-22(27-20)23(24,25)26)29-11-9-17(10-12-29)13-16-5-3-2-4-6-16;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h4-10,15,17-18,20,22,40H,11-14,16H2,1-3H3,(H,37,42);2-8,14,17H,9-13H2,1H3;4-5,7,13H,12H2,1-3H3/t20-;;7-/m1.1/s1
InChIKeyIHKGAXUWIGOYDF-FXZWXTAOSA-N
MW1303.46 g/mol
LogP13.25
Rot. Bonds15

About N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone

N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone (PubChem CID 158699890) has the molecular formula C65H70F8N10O6S2 and a molecular weight of 1303.46 g/mol. Its IUPAC name is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone.

Molecular Properties

Compound NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone
PubChem CID158699890
Molecular FormulaC65H70F8N10O6S2
Molecular Weight1303.46 g/mol
Exact Mass1302.48
IUPAC NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCC(Cc4ccccc4)CC3)c2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(N4CCC(Cc5ccccc5)CC4)c3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C32H33F4N5O3S.C23H22F3N3O.C10H15FN2O2S/c1-19-15-24(26(33)18-28(19)40-45(3,43)44)20(2)37-30(42)23-9-10-27-25(17-23)29(39-31(38-27)32(34,35)36)41-13-11-22(12-14-41)16-21-7-5-4-6-8-21;1-15(30)18-7-8-20-19(14-18)21(28-22(27-20)23(24,25)26)29-11-9-17(10-12-29)13-16-5-3-2-4-6-16;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h4-10,15,17-18,20,22,40H,11-14,16H2,1-3H3,(H,37,42);2-8,14,17H,9-13H2,1H3;4-5,7,13H,12H2,1-3H3/t20-;;7-/m1.1/s1
InChIKeyIHKGAXUWIGOYDF-FXZWXTAOSA-N
XLogP13.25
TPSA222.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.46
LogP ≤ 513.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone with MolForge

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Related Compounds

ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 69091041
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 67105702
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-morpholin-4-ylquinoline-6-carboxamide
CID 66977995
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-[5-(trifluoromethyl)pyrazol-1-yl]naphthalene-2-carboxamide
CID 67105470
6-cyclopropyl-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]naphthalene-2-carboxamide
CID 25008478
N-[(1R)-1-[5-ethenyl-2-fluoro-4-(methanesulfinamido)phenyl]ethyl]-4-morpholin-4-yl-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 143579739
N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 89318309
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(1-methylcyclopropyl)naphthalene-2-carboxamide
CID 66978096
N-[1-(4-aminosulfanyl-2-fluoro-5-methylphenyl)ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)quinoline-6-carboxamide
CID 143579750
1-[4-morpholin-4-yl-2-(trifluoromethyl)quinazolin-6-yl]ethanone
CID 67105711
N-[4-(1-aminoethyl)-5-fluoro-2-methylphenyl]methanesulfonamide;N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide;6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 161251144

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
The IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone (CID 158699890) is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone.
What is the SMILES notation for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
The canonical SMILES for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone is CC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCC(Cc4ccccc4)CC3)c2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(N4CCC(Cc5ccccc5)CC4)c3c2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
The InChIKey is IHKGAXUWIGOYDF-FXZWXTAOSA-N. The full InChI is InChI=1S/C32H33F4N5O3S.C23H22F3N3O.C10H15FN2O2S/c1-19-15-24(26(33)18-28(19)40-45(3,43)44)20(2)37-30(42)23-9-10-27-25(17-23)29(39-31(38-27)32(34,35)36)41-13-11-22(12-14-41)16-21-7-5-4-6-8-21;1-15(30)18-7-8-20-19(14-18)21(28-22(27-20)23(24,25)26)29-11-9-17(10-12-29)13-16-5-3-2-4-6-16;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h4-10,15,17-18,20,22,40H,11-14,16H2,1-3H3,(H,37,42);2-8,14,17H,9-13H2,1H3;4-5,7,13H,12H2,1-3H3/t20-;;7-/m1.1/s1.
What are the key properties of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone has a molecular weight of 1303.46 g/mol, XLogP of 13.25, 15 rotatable bonds, 4 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;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone is sourced from PubChem (CID 158699890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).