N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide

C27H33FN4O — CID 91232746

IUPACN-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide
SMILESCCN(c1ccc(CN(C(=O)c2cn(CC(C)(C)C)cn2)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C27H33FN4O/c1-5-31(23-14-15-23)22-10-6-20(7-11-22)16-32(24-12-8-21(28)9-13-24)26(33)25-17-30(19-29-25)18-27(2,3)4/h6-13,17,19,23H,5,14-16,18H2,1-4H3
InChIKeyGOHAOBROKGHWGJ-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.90
Rot. Bonds8

About N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide

N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide (PubChem CID 91232746) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide
PubChem CID91232746
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC NameN-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide
SMILESCCN(c1ccc(CN(C(=O)c2cn(CC(C)(C)C)cn2)c2ccc(F)cc2)cc1)C1CC1
InChIInChI=1S/C27H33FN4O/c1-5-31(23-14-15-23)22-10-6-20(7-11-22)16-32(24-12-8-21(28)9-13-24)26(33)25-17-30(19-29-25)18-27(2,3)4/h6-13,17,19,23H,5,14-16,18H2,1-4H3
InChIKeyGOHAOBROKGHWGJ-UHFFFAOYSA-N
XLogP5.90
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide
CID 90693440
2-amino-N-[[6-[cyclopropyl(ethyl)amino]-3-pyridinyl]methyl]-N-(4-fluorophenyl)-4-methylpentanamide
CID 25060782
2-amino-N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-N-(4-methylphenyl)propanamide
CID 143695976
N-cyclohexyl-N-ethyl-4-fluoroaniline
CID 57205530
2-bromo-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 114328092
N-benzyl-3-ethyl-N-(4-fluorophenyl)triazole-4-carboxamide
CID 166387772
N-(2,2-dimethylpropyl)-N-(4-fluorophenyl)-5-methylpyrazine-2-carboxamide
CID 84590828
[(2S)-1-[4-(N-ethyl-4-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67530463
N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 143694137
2-[1-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 85470886
1-benzyl-N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 25057379
N-cyclopropyl-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 78813870

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide?
The IUPAC name of N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide (CID 91232746) is N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide?
The canonical SMILES for N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide is CCN(c1ccc(CN(C(=O)c2cn(CC(C)(C)C)cn2)c2ccc(F)cc2)cc1)C1CC1.
What is the InChIKey of N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide?
The InChIKey is GOHAOBROKGHWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-5-31(23-14-15-23)22-10-6-20(7-11-22)16-32(24-12-8-21(28)9-13-24)26(33)25-17-30(19-29-25)18-27(2,3)4/h6-13,17,19,23H,5,14-16,18H2,1-4H3.
What are the key properties of N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide?
N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclopropyl(ethyl)amino]phenyl]methyl]-1-(2,2-dimethylpropyl)-N-(4-fluorophenyl)imidazole-4-carboxamide is sourced from PubChem (CID 91232746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).