2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

C24H29FN6O2 — CID 50823801

IUPAC2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)Nc3ccc(F)cc3)CC1)n2C
InChIInChI=1S/C24H29FN6O2/c1-16(2)26-23(32)17-4-9-21-20(14-17)28-22(29(21)3)15-30-10-12-31(13-11-30)24(33)27-19-7-5-18(25)6-8-19/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyDPSKCSBAPWWLCP-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.20
Rot. Bonds5

About 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 50823801) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID50823801
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)Nc3ccc(F)cc3)CC1)n2C
InChIInChI=1S/C24H29FN6O2/c1-16(2)26-23(32)17-4-9-21-20(14-17)28-22(29(21)3)15-30-10-12-31(13-11-30)24(33)27-19-7-5-18(25)6-8-19/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyDPSKCSBAPWWLCP-UHFFFAOYSA-N
XLogP3.20
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50824034
N-(2,3-dihydro-1H-inden-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50794345
N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50823957
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823827
4-fluoro-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]benzamide
CID 50745138
4-fluoro-N-[1-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzamide
CID 4886121
4-fluoro-N-[2-(piperidin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]benzamide
CID 53207572
3,4-dimethoxy-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236037
2-methyl-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 17236024
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-4-methoxybenzamide
CID 46263374
2-methyl-N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 23611152
4-chloro-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236030

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (CID 50823801) is 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is CC(C)NC(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)Nc3ccc(F)cc3)CC1)n2C.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is DPSKCSBAPWWLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16(2)26-23(32)17-4-9-21-20(14-17)28-22(29(21)3)15-30-10-12-31(13-11-30)24(33)27-19-7-5-18(25)6-8-19/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,32)(H,27,33).
What are the key properties of 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50823801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).