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

C25H29FN4O2 — CID 67033945

IUPAC1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)n(-c3cccc(F)c3)c2cc1C
InChIInChI=1S/C25H29FN4O2/c1-16-12-22-23(13-17(16)2)30(21-5-3-4-19(26)14-21)25(28-22)29-9-6-18(7-10-29)24(31)27-20-8-11-32-15-20/h3-5,12-14,18,20H,6-11,15H2,1-2H3,(H,27,31)/t20-/m1/s1
InChIKeyVHGCTDZCIWURCY-HXUWFJFHSA-N
MW436.53 g/mol
LogP3.90
Rot. Bonds4

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

1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (PubChem CID 67033945) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
PubChem CID67033945
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
SMILESCc1cc2nc(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)n(-c3cccc(F)c3)c2cc1C
InChIInChI=1S/C25H29FN4O2/c1-16-12-22-23(13-17(16)2)30(21-5-3-4-19(26)14-21)25(28-22)29-9-6-18(7-10-29)24(31)27-20-8-11-32-15-20/h3-5,12-14,18,20H,6-11,15H2,1-2H3,(H,27,31)/t20-/m1/s1
InChIKeyVHGCTDZCIWURCY-HXUWFJFHSA-N
XLogP3.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (CID 67033945) is 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is Cc1cc2nc(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)n(-c3cccc(F)c3)c2cc1C.
What is the InChIKey of 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
The InChIKey is VHGCTDZCIWURCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-16-12-22-23(13-17(16)2)30(21-5-3-4-19(26)14-21)25(28-22)29-9-6-18(7-10-29)24(31)27-20-8-11-32-15-20/h3-5,12-14,18,20H,6-11,15H2,1-2H3,(H,27,31)/t20-/m1/s1.
What are the key properties of 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?
1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67033945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).