N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide

C52H55F7N10O6S2 — CID 159877667

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(c3ncc(F)cn3)CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCNCC2)cc1
InChIInChI=1S/C28H28F4N6O3S.C24H27F3N4O3S/c1-2-42(40,41)22-6-3-18(4-7-22)14-33-25(39)20-5-8-24-23(13-20)36-26(28(30,31)32)38(24)17-19-9-11-37(12-10-19)27-34-15-21(29)16-35-27;1-2-35(33,34)19-6-3-16(4-7-19)14-29-22(32)18-5-8-21-20(13-18)30-23(24(25,26)27)31(21)15-17-9-11-28-12-10-17/h3-8,13,15-16,19H,2,9-12,14,17H2,1H3,(H,33,39);3-8,13,17,28H,2,9-12,14-15H2,1H3,(H,29,32)
InChIKeyNTCRWUOEONBSAF-UHFFFAOYSA-N
MW1113.20 g/mol
LogP8.40
Rot. Bonds15

About N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 159877667) has the molecular formula C52H55F7N10O6S2 and a molecular weight of 1113.20 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID159877667
Molecular FormulaC52H55F7N10O6S2
Molecular Weight1113.20 g/mol
Exact Mass1112.36
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(c3ncc(F)cn3)CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCNCC2)cc1
InChIInChI=1S/C28H28F4N6O3S.C24H27F3N4O3S/c1-2-42(40,41)22-6-3-18(4-7-22)14-33-25(39)20-5-8-24-23(13-20)36-26(28(30,31)32)38(24)17-19-9-11-37(12-10-19)27-34-15-21(29)16-35-27;1-2-35(33,34)19-6-3-16(4-7-19)14-29-22(32)18-5-8-21-20(13-18)30-23(24(25,26)27)31(21)15-17-9-11-28-12-10-17/h3-8,13,15-16,19H,2,9-12,14,17H2,1H3,(H,33,39);3-8,13,17,28H,2,9-12,14-15H2,1H3,(H,29,32)
InChIKeyNTCRWUOEONBSAF-UHFFFAOYSA-N
XLogP8.40
TPSA203.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.20
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide 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-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52940645
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide
CID 52943070
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-4-methylsulfonylbenzamide
CID 52944082
Tert-butyl 4-((5-((4-(ethylsulfonyl)benzyl)carbamoyl)-2-
CID 130277575
1-(benzo[c][1,2,5]oxadiazol-4-ylmethyl)-N-(4-(ethylsulfonyl)benzyl)-2-
CID 130277582
N-(4-(ethylsulfonyl)benzyl)-1-((1-(5-fluoropyrimidin-2-yl)piperidin-4-
CID 130277873
N-(4-(ethylsulfonyl)benzyl)-1-((1-(2,2,2-trifluoroethyl)piperidin-4-
CID 130277923
N-(4-(ethylsulfonyl)benzyl)-1-((2-methyl-2H-indazol-4-yl)methyl)-2-
CID 146256829
N-(4-(ethylsulfonyl)benzyl)-1-((6-oxo-1-(2,2,2-trifluoroethyl)-1,6-
CID 146256845
N-(4-(ethylsulfonyl)benzyl)-1-((2-methyl-2H-indazol-7-yl)methyl)-2-
CID 146256855
N-(4-(ethylsulfonyl)benzyl)-1-((1-methyl-1H-indazol-7-yl)methyl)-2-
CID 146256890
N-(4-(ethylsulfonyl)benzyl)-1-((1-methyl-2-oxo-1,2-dihydropyridin-3-
CID 146256905

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 159877667) is N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(c3ncc(F)cn3)CC2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCNCC2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is NTCRWUOEONBSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O3S.C24H27F3N4O3S/c1-2-42(40,41)22-6-3-18(4-7-22)14-33-25(39)20-5-8-24-23(13-20)36-26(28(30,31)32)38(24)17-19-9-11-37(12-10-19)27-34-15-21(29)16-35-27;1-2-35(33,34)19-6-3-16(4-7-19)14-29-22(32)18-5-8-21-20(13-18)30-23(24(25,26)27)31(21)15-17-9-11-28-12-10-17/h3-8,13,15-16,19H,2,9-12,14,17H2,1H3,(H,33,39);3-8,13,17,28H,2,9-12,14-15H2,1H3,(H,29,32).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 1113.20 g/mol, XLogP of 8.40, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 159877667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).