6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide

C25H40ClFN4O — CID 153453582

IUPAC6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
SMILESCC1CC(C)CC(CNC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)CC3Cl)N2)C1
InChIInChI=1S/C25H40ClFN4O/c1-16-7-17(2)9-18(8-16)13-29-25(32)24-11-19(14-31-6-5-28-15-31)10-23(30-24)21-4-3-20(27)12-22(21)26/h5-6,15-24,30H,3-4,7-14H2,1-2H3,(H,29,32)
InChIKeyAAZQIOPSYAYHTL-UHFFFAOYSA-N
MW467.07 g/mol
LogP4.55
Rot. Bonds6

About 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide

6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide (PubChem CID 153453582) has the molecular formula C25H40ClFN4O and a molecular weight of 467.07 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
PubChem CID153453582
Molecular FormulaC25H40ClFN4O
Molecular Weight467.07 g/mol
Exact Mass466.29
IUPAC Name6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
SMILESCC1CC(C)CC(CNC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)CC3Cl)N2)C1
InChIInChI=1S/C25H40ClFN4O/c1-16-7-17(2)9-18(8-16)13-29-25(32)24-11-19(14-31-6-5-28-15-31)10-23(30-24)21-4-3-20(27)12-22(21)26/h5-6,15-24,30H,3-4,7-14H2,1-2H3,(H,29,32)
InChIKeyAAZQIOPSYAYHTL-UHFFFAOYSA-N
XLogP4.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.07
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide (CID 153453582) is 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide is CC1CC(C)CC(CNC(=O)C2CC(Cn3ccnc3)CC(C3CCC(F)CC3Cl)N2)C1.
What is the InChIKey of 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The InChIKey is AAZQIOPSYAYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClFN4O/c1-16-7-17(2)9-18(8-16)13-29-25(32)24-11-19(14-31-6-5-28-15-31)10-23(30-24)21-4-3-20(27)12-22(21)26/h5-6,15-24,30H,3-4,7-14H2,1-2H3,(H,29,32).
What are the key properties of 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide has a molecular weight of 467.07 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorocyclohexyl)-N-[(3,5-dimethylcyclohexyl)methyl]-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 153453582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).