2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

C27H31FN4O2 — CID 25063213

IUPAC2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)n(C2CCN(C3CC4CCCc5c(F)ccc3c54)CC2)c2ccccc21
InChIInChI=1S/C27H31FN4O2/c1-29-25(33)16-31-22-7-2-3-8-23(22)32(27(31)34)18-11-13-30(14-12-18)24-15-17-5-4-6-19-21(28)10-9-20(24)26(17)19/h2-3,7-10,17-18,24H,4-6,11-16H2,1H3,(H,29,33)
InChIKeyNDCYAGYJQIJKLU-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.89
Rot. Bonds4

About 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (PubChem CID 25063213) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
PubChem CID25063213
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)n(C2CCN(C3CC4CCCc5c(F)ccc3c54)CC2)c2ccccc21
InChIInChI=1S/C27H31FN4O2/c1-29-25(33)16-31-22-7-2-3-8-23(22)32(27(31)34)18-11-13-30(14-12-18)24-15-17-5-4-6-19-21(28)10-9-20(24)26(17)19/h2-3,7-10,17-18,24H,4-6,11-16H2,1H3,(H,29,33)
InChIKeyNDCYAGYJQIJKLU-UHFFFAOYSA-N
XLogP3.89
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (CID 25063213) is 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)n(C2CCN(C3CC4CCCc5c(F)ccc3c54)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The InChIKey is NDCYAGYJQIJKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-29-25(33)16-31-22-7-2-3-8-23(22)32(27(31)34)18-11-13-30(14-12-18)24-15-17-5-4-6-19-21(28)10-9-20(24)26(17)19/h2-3,7-10,17-18,24H,4-6,11-16H2,1H3,(H,29,33).
What are the key properties of 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide has a molecular weight of 462.57 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(6-fluoro-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 25063213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).