3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide

C27H41Cl2FN4O — CID 153453626

About 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide

3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide (PubChem CID 153453626) has the molecular formula C27H41Cl2FN4O and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide
• PubChem CID: 153453626
• Molecular Formula: C27H41Cl2FN4O
• Molecular Weight: 527.56 g/mol
• Exact Mass: 526.26
• IUPAC Name: 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide
• SMILES: CC1NC(F)CCC1C1CC(Cn2ccnc2C2CC2)CC(C(=O)NCC2CCC(Cl)C(Cl)C2)C1
• InChI: InChI=1S/C27H41Cl2FN4O/c1-16-22(5-7-25(30)33-16)20-10-18(15-34-9-8-31-26(34)19-3-4-19)11-21(13-20)27(35)32-14-17-2-6-23(28)24(29)12-17/h8-9,16-25,33H,2-7,10-15H2,1H3,(H,32,35)
• InChIKey: JUSRDLLRUIKMKV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?

The IUPAC name of 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide (CID 153453626) is 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide is CC1NC(F)CCC1C1CC(Cn2ccnc2C2CC2)CC(C(=O)NCC2CCC(Cl)C(Cl)C2)C1.

What is the InChIKey of 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?

The InChIKey is JUSRDLLRUIKMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41Cl2FN4O/c1-16-22(5-7-25(30)33-16)20-10-18(15-34-9-8-31-26(34)19-3-4-19)11-21(13-20)27(35)32-14-17-2-6-23(28)24(29)12-17/h8-9,16-25,33H,2-7,10-15H2,1H3,(H,32,35).

What are the key properties of 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?

3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-cyclopropylimidazol-1-yl)methyl]-N-[(3,4-dichlorocyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 153453626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).