1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide

C25H28ClFN4O2 — CID 77493598

IUPAC1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)NC4CCOC4)CC3)n(-c3ccc(Cl)c(F)c3)c2cc1C
InChIInChI=1S/C25H28ClFN4O2/c1-15-11-22-23(12-16(15)2)31(19-3-4-20(26)21(27)13-19)25(29-22)30-8-5-17(6-9-30)24(32)28-18-7-10-33-14-18/h3-4,11-13,17-18H,5-10,14H2,1-2H3,(H,28,32)
InChIKeyACPZHZSDIKIALO-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.56
Rot. Bonds4

About 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide

1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide (PubChem CID 77493598) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
PubChem CID77493598
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)NC4CCOC4)CC3)n(-c3ccc(Cl)c(F)c3)c2cc1C
InChIInChI=1S/C25H28ClFN4O2/c1-15-11-22-23(12-16(15)2)31(19-3-4-20(26)21(27)13-19)25(29-22)30-8-5-17(6-9-30)24(32)28-18-7-10-33-14-18/h3-4,11-13,17-18H,5-10,14H2,1-2H3,(H,28,32)
InChIKeyACPZHZSDIKIALO-UHFFFAOYSA-N
XLogP4.56
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide (CID 77493598) is 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide is Cc1cc2nc(N3CCC(C(=O)NC4CCOC4)CC3)n(-c3ccc(Cl)c(F)c3)c2cc1C.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
The InChIKey is ACPZHZSDIKIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-15-11-22-23(12-16(15)2)31(19-3-4-20(26)21(27)13-19)25(29-22)30-8-5-17(6-9-30)24(32)28-18-7-10-33-14-18/h3-4,11-13,17-18H,5-10,14H2,1-2H3,(H,28,32).
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide?
1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 77493598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).