3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide

C22H26ClFN4O3 — CID 123655813

IUPAC3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide
SMILESCNc1nc(CC2=CC(=O)CCC2F)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C22H26ClFN4O3/c1-25-21-20(22(31)26-9-2-10-29)28(13-14-3-5-16(23)6-4-14)19(27-21)12-15-11-17(30)7-8-18(15)24/h3-6,11,18,25,29H,2,7-10,12-13H2,1H3,(H,26,31)
InChIKeyAFCILJAAXLDXGH-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.91
Rot. Bonds9

About 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide (PubChem CID 123655813) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide
PubChem CID123655813
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide
SMILESCNc1nc(CC2=CC(=O)CCC2F)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C22H26ClFN4O3/c1-25-21-20(22(31)26-9-2-10-29)28(13-14-3-5-16(23)6-4-14)19(27-21)12-15-11-17(30)7-8-18(15)24/h3-6,11,18,25,29H,2,7-10,12-13H2,1H3,(H,26,31)
InChIKeyAFCILJAAXLDXGH-UHFFFAOYSA-N
XLogP2.91
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide (CID 123655813) is 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide is CNc1nc(CC2=CC(=O)CCC2F)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
The InChIKey is AFCILJAAXLDXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-25-21-20(22(31)26-9-2-10-29)28(13-14-3-5-16(23)6-4-14)19(27-21)12-15-11-17(30)7-8-18(15)24/h3-6,11,18,25,29H,2,7-10,12-13H2,1H3,(H,26,31).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[(6-fluoro-3-oxocyclohexen-1-yl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide is sourced from PubChem (CID 123655813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).