2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide

C24H36F2N6O4S — CID 71714544

IUPAC2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESCC(F)(F)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C24H36F2N6O4S/c1-24(25,26)23-28-20-5-3-4-19(21(20)29-23)22(34)27-14-17-6-8-30(9-7-17)15-18(33)16-31-10-12-32(13-11-31)37(2,35)36/h3-5,17-18,33H,6-16H2,1-2H3,(H,27,34)(H,28,29)
InChIKeyRXKLPZCVAQKBQA-UHFFFAOYSA-N
MW542.65 g/mol
LogP1.05
Rot. Bonds9

About 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide

2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 71714544) has the molecular formula C24H36F2N6O4S and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID71714544
Molecular FormulaC24H36F2N6O4S
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESCC(F)(F)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C24H36F2N6O4S/c1-24(25,26)23-28-20-5-3-4-19(21(20)29-23)22(34)27-14-17-6-8-30(9-7-17)15-18(33)16-31-10-12-32(13-11-31)37(2,35)36/h3-5,17-18,33H,6-16H2,1-2H3,(H,27,34)(H,28,29)
InChIKeyRXKLPZCVAQKBQA-UHFFFAOYSA-N
XLogP1.05
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-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-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71714541
N-[[1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71712327
tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 151390789
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 71712328
N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71811713
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 139011822
N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 46932597
N-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-pyrazol-1-ylbenzamide
CID 99320484
N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 66810936
2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 46932688
N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 171685062
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide (CID 71714544) is 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide is CC(F)(F)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is RXKLPZCVAQKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N6O4S/c1-24(25,26)23-28-20-5-3-4-19(21(20)29-23)22(34)27-14-17-6-8-30(9-7-17)15-18(33)16-31-10-12-32(13-11-31)37(2,35)36/h3-5,17-18,33H,6-16H2,1-2H3,(H,27,34)(H,28,29).
What are the key properties of 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71714544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).