N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide

C27H40FN3O2 — CID 143685875

About N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide

N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide (PubChem CID 143685875) has the molecular formula C27H40FN3O2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide
• PubChem CID: 143685875
• Molecular Formula: C27H40FN3O2
• Molecular Weight: 457.63 g/mol
• Exact Mass: 457.31
• IUPAC Name: N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide
• SMILES: C=C1C=CC=C(C(=O)NCC2CCCC(C)(C)C2CC)N1/C=C(\C)C(=O)N1CCC(F)CC1
• InChI: InChI=1S/C27H40FN3O2/c1-6-23-21(10-8-14-27(23,4)5)17-29-25(32)24-11-7-9-20(3)31(24)18-19(2)26(33)30-15-12-22(28)13-16-30/h7,9,11,18,21-23H,3,6,8,10,12-17H2,1-2,4-5H3,(H,29,32)/b19-18+
• InChIKey: AGDVPVBHIXWKFQ-VHEBQXMUSA-N
• XLogP: 5.09
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide?

The IUPAC name of N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide (CID 143685875) is N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide.

What is the SMILES notation for N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide?

The canonical SMILES for N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide is C=C1C=CC=C(C(=O)NCC2CCCC(C)(C)C2CC)N1/C=C(\C)C(=O)N1CCC(F)CC1.

What is the InChIKey of N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide?

The InChIKey is AGDVPVBHIXWKFQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C27H40FN3O2/c1-6-23-21(10-8-14-27(23,4)5)17-29-25(32)24-11-7-9-20(3)31(24)18-19(2)26(33)30-15-12-22(28)13-16-30/h7,9,11,18,21-23H,3,6,8,10,12-17H2,1-2,4-5H3,(H,29,32)/b19-18+.

What are the key properties of N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide?

N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide has a molecular weight of 457.63 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-ethyl-3,3-dimethylcyclohexyl)methyl]-1-[(E)-3-(4-fluoropiperidin-1-yl)-2-methyl-3-oxoprop-1-enyl]-6-methylidenepyridine-2-carboxamide is sourced from PubChem (CID 143685875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).