1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one

C28H35F3N6O2 — CID 58863165

About 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one

1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one (PubChem CID 58863165) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
• PubChem CID: 58863165
• Molecular Formula: C28H35F3N6O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one
• SMILES: Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5ccccc54)CC3)CC2)ccn1
• InChI: InChI=1S/C28H35F3N6O2/c29-28(30,31)11-3-13-36-23-4-1-2-5-24(23)37(27(36)39)22-9-16-35(17-10-22)26(38)21-7-14-34(15-8-21)19-20-6-12-33-25(32)18-20/h1-2,4-6,12,18,21-22H,3,7-11,13-17,19H2,(H2,32,33)
• InChIKey: JVNKPOHWBICHOM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 89.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?

The IUPAC name of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one (CID 58863165) is 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one.

What is the SMILES notation for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?

The canonical SMILES for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one is Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5ccccc54)CC3)CC2)ccn1.

What is the InChIKey of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?

The InChIKey is JVNKPOHWBICHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c29-28(30,31)11-3-13-36-23-4-1-2-5-24(23)37(27(36)39)22-9-16-35(17-10-22)26(38)21-7-14-34(15-8-21)19-20-6-12-33-25(32)18-20/h1-2,4-6,12,18,21-22H,3,7-11,13-17,19H2,(H2,32,33).

What are the key properties of 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one?

1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one has a molecular weight of 544.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4,4,4-trifluorobutyl)benzimidazol-2-one is sourced from PubChem (CID 58863165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).