6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide

C22H34ClFN4O — CID 153453587

IUPAC6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
SMILESCC(C)(NC(=O)C1CC(Cn2ccnc2)CC(C2CCC(F)CC2Cl)N1)C1CC1
InChIInChI=1S/C22H34ClFN4O/c1-22(2,15-3-4-15)27-21(29)20-10-14(12-28-8-7-25-13-28)9-19(26-20)17-6-5-16(24)11-18(17)23/h7-8,13-20,26H,3-6,9-12H2,1-2H3,(H,27,29)
InChIKeyOARPYMGAICGGBK-UHFFFAOYSA-N
MW424.99 g/mol
LogP3.67
Rot. Bonds6

About 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide

6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide (PubChem CID 153453587) has the molecular formula C22H34ClFN4O and a molecular weight of 424.99 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
PubChem CID153453587
Molecular FormulaC22H34ClFN4O
Molecular Weight424.99 g/mol
Exact Mass424.24
IUPAC Name6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide
SMILESCC(C)(NC(=O)C1CC(Cn2ccnc2)CC(C2CCC(F)CC2Cl)N1)C1CC1
InChIInChI=1S/C22H34ClFN4O/c1-22(2,15-3-4-15)27-21(29)20-10-14(12-28-8-7-25-13-28)9-19(26-20)17-6-5-16(24)11-18(17)23/h7-8,13-20,26H,3-6,9-12H2,1-2H3,(H,27,29)
InChIKeyOARPYMGAICGGBK-UHFFFAOYSA-N
XLogP3.67
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 53.67
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-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide (CID 153453587) is 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide is CC(C)(NC(=O)C1CC(Cn2ccnc2)CC(C2CCC(F)CC2Cl)N1)C1CC1.
What is the InChIKey of 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
The InChIKey is OARPYMGAICGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClFN4O/c1-22(2,15-3-4-15)27-21(29)20-10-14(12-28-8-7-25-13-28)9-19(26-20)17-6-5-16(24)11-18(17)23/h7-8,13-20,26H,3-6,9-12H2,1-2H3,(H,27,29).
What are the key properties of 6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide?
6-(2-chloro-4-fluorocyclohexyl)-N-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide has a molecular weight of 424.99 g/mol, XLogP of 3.67, 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-(2-cyclopropylpropan-2-yl)-4-(imidazol-1-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 153453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).