3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide

C26H46FN5O — CID 153453618

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide
SMILESCC1CC(C)CC(CNC(=O)C2CC(CNC3=NCCN3)CC(C3CCC(F)NC3C)C2)C1
InChIInChI=1S/C26H46FN5O/c1-16-8-17(2)10-19(9-16)14-30-25(33)22-12-20(15-31-26-28-6-7-29-26)11-21(13-22)23-4-5-24(27)32-18(23)3/h16-24,32H,4-15H2,1-3H3,(H,30,33)(H2,28,29,31)
InChIKeyUWXRLBZNWRLMCP-UHFFFAOYSA-N
MW463.69 g/mol
LogP3.44
Rot. Bonds6

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide (PubChem CID 153453618) has the molecular formula C26H46FN5O and a molecular weight of 463.69 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide
PubChem CID153453618
Molecular FormulaC26H46FN5O
Molecular Weight463.69 g/mol
Exact Mass463.37
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide
SMILESCC1CC(C)CC(CNC(=O)C2CC(CNC3=NCCN3)CC(C3CCC(F)NC3C)C2)C1
InChIInChI=1S/C26H46FN5O/c1-16-8-17(2)10-19(9-16)14-30-25(33)22-12-20(15-31-26-28-6-7-29-26)11-21(13-22)23-4-5-24(27)32-18(23)3/h16-24,32H,4-15H2,1-3H3,(H,30,33)(H2,28,29,31)
InChIKeyUWXRLBZNWRLMCP-UHFFFAOYSA-N
XLogP3.44
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide (CID 153453618) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide is CC1CC(C)CC(CNC(=O)C2CC(CNC3=NCCN3)CC(C3CCC(F)NC3C)C2)C1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?
The InChIKey is UWXRLBZNWRLMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46FN5O/c1-16-8-17(2)10-19(9-16)14-30-25(33)22-12-20(15-31-26-28-6-7-29-26)11-21(13-22)23-4-5-24(27)32-18(23)3/h16-24,32H,4-15H2,1-3H3,(H,30,33)(H2,28,29,31).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide has a molecular weight of 463.69 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 153453618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).