1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide

C18H21FN6O — CID 95802400

IUPAC1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
SMILESCC[C@@H](c1ccc(F)cc1)n1cc(C(=O)NCCCn2ccnc2)nn1
InChIInChI=1S/C18H21FN6O/c1-2-17(14-4-6-15(19)7-5-14)25-12-16(22-23-25)18(26)21-8-3-10-24-11-9-20-13-24/h4-7,9,11-13,17H,2-3,8,10H2,1H3,(H,21,26)/t17-/m0/s1
InChIKeyZAJCHZFDVVXDFK-KRWDZBQOSA-N
MW356.41 g/mol
LogP2.43
Rot. Bonds8

About 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide

1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide (PubChem CID 95802400) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
PubChem CID95802400
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
SMILESCC[C@@H](c1ccc(F)cc1)n1cc(C(=O)NCCCn2ccnc2)nn1
InChIInChI=1S/C18H21FN6O/c1-2-17(14-4-6-15(19)7-5-14)25-12-16(22-23-25)18(26)21-8-3-10-24-11-9-20-13-24/h4-7,9,11-13,17H,2-3,8,10H2,1H3,(H,21,26)/t17-/m0/s1
InChIKeyZAJCHZFDVVXDFK-KRWDZBQOSA-N
XLogP2.43
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
(2R)-2-(4-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 38011679
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-4-propoxypyrazole-3-carboxamide
CID 42109765
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(4-fluorophenyl)propyl]triazole-4-carboxamide
CID 46968768
6-fluoro-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 113323370
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
5-(ethylamino)-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 104640721
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
6-(ethylamino)-N-(4-imidazol-1-ylbutyl)pyridazine-3-carboxamide
CID 62173719
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42536427

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide (CID 95802400) is 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide is CC[C@@H](c1ccc(F)cc1)n1cc(C(=O)NCCCn2ccnc2)nn1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is ZAJCHZFDVVXDFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-2-17(14-4-6-15(19)7-5-14)25-12-16(22-23-25)18(26)21-8-3-10-24-11-9-20-13-24/h4-7,9,11-13,17H,2-3,8,10H2,1H3,(H,21,26)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)propyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 95802400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).