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

C24H37Cl2FN4O — CID 153453554

IUPACN-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
SMILESCC1NC(F)CCC1C1CC(Cn2ccnc2)CC(C(=O)NCC2CCC(Cl)C(Cl)C2)C1
InChIInChI=1S/C24H37Cl2FN4O/c1-15-20(3-5-23(27)30-15)18-8-17(13-31-7-6-28-14-31)9-19(11-18)24(32)29-12-16-2-4-21(25)22(26)10-16/h6-7,14-23,30H,2-5,8-13H2,1H3,(H,29,32)
InChIKeyQHNXBPWEGOXGKU-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.73
Rot. Bonds6

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

N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 153453554) has the molecular formula C24H37Cl2FN4O and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
PubChem CID153453554
Molecular FormulaC24H37Cl2FN4O
Molecular Weight487.49 g/mol
Exact Mass486.23
IUPAC NameN-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide
SMILESCC1NC(F)CCC1C1CC(Cn2ccnc2)CC(C(=O)NCC2CCC(Cl)C(Cl)C2)C1
InChIInChI=1S/C24H37Cl2FN4O/c1-15-20(3-5-23(27)30-15)18-8-17(13-31-7-6-28-14-31)9-19(11-18)24(32)29-12-16-2-4-21(25)22(26)10-16/h6-7,14-23,30H,2-5,8-13H2,1H3,(H,29,32)
InChIKeyQHNXBPWEGOXGKU-UHFFFAOYSA-N
XLogP4.73
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide (CID 153453554) is N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide is CC1NC(F)CCC1C1CC(Cn2ccnc2)CC(C(=O)NCC2CCC(Cl)C(Cl)C2)C1.
What is the InChIKey of N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is QHNXBPWEGOXGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37Cl2FN4O/c1-15-20(3-5-23(27)30-15)18-8-17(13-31-7-6-28-14-31)9-19(11-18)24(32)29-12-16-2-4-21(25)22(26)10-16/h6-7,14-23,30H,2-5,8-13H2,1H3,(H,29,32).
What are the key properties of N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide?
N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 487.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorocyclohexyl)methyl]-3-(6-fluoro-2-methylpiperidin-3-yl)-5-(imidazol-1-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 153453554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).