1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide

C18H22FN3O — CID 72845833

IUPAC1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1(C(=O)NCCCn1ccnc1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-17(2)12-18(17,14-4-6-15(19)7-5-14)16(23)21-8-3-10-22-11-9-20-13-22/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,21,23)
InChIKeyMBTXJGAIMKPLBE-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.90
Rot. Bonds6

About 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide

1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 72845833) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID72845833
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)CC1(C(=O)NCCCn1ccnc1)c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-17(2)12-18(17,14-4-6-15(19)7-5-14)16(23)21-8-3-10-22-11-9-20-13-22/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,21,23)
InChIKeyMBTXJGAIMKPLBE-UHFFFAOYSA-N
XLogP2.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621
[(1S)-1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97127472
(2R)-2-(4-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 38011679
2-ethyl-N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 83079726
N-(2-imidazol-1-ylethyl)-3,3-dimethyl-1-phenylcyclobutane-1-carboxamide
CID 167796631
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-4-propoxypyrazole-3-carboxamide
CID 42109765
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023
2,2-dichloro-N-(3-imidazol-1-ylpropylcarbamothioyl)-1-methylcyclopropane-1-carboxamide
CID 3598503
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17310605
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-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 72845833) is 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)CC1(C(=O)NCCCn1ccnc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is MBTXJGAIMKPLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-17(2)12-18(17,14-4-6-15(19)7-5-14)16(23)21-8-3-10-22-11-9-20-13-22/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,21,23).
What are the key properties of 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide?
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 72845833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).