N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide

C21H21ClFN3O — CID 123718647

IUPACN-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N(Cc2ccc(F)c(-c3ccc(Cl)cc3)c2)C(C)C)[nH]1
InChIInChI=1S/C21H21ClFN3O/c1-13(2)26(21(27)20-11-24-14(3)25-20)12-15-4-9-19(23)18(10-15)16-5-7-17(22)8-6-16/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyYFCMNAKFDAKEQI-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.23
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide

N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide (PubChem CID 123718647) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide
PubChem CID123718647
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC NameN-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N(Cc2ccc(F)c(-c3ccc(Cl)cc3)c2)C(C)C)[nH]1
InChIInChI=1S/C21H21ClFN3O/c1-13(2)26(21(27)20-11-24-14(3)25-20)12-15-4-9-19(23)18(10-15)16-5-7-17(22)8-6-16/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyYFCMNAKFDAKEQI-UHFFFAOYSA-N
XLogP5.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[4-(difluoromethoxy)phenyl]-4-fluorophenyl]methyl]-1-methyl-N-propan-2-ylimidazole-4-carboxamide
CID 50899822
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
N-[(4-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpropanamide
CID 143072350
5-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685188
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CID 30804673
2-[(3-chloro-4-fluorophenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
CID 137335185
N-[2-[4-(5-chloro-2-fluorophenyl)phenyl]ethyl]-5-methyl-1,3-oxazole-2-carboxamide
CID 130218010
N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109257696
4-chloro-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzamide
CID 110666505
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]propanamide
CID 135110171
N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 55892065
N-[[2-(4-fluoro-3-methylphenyl)-4-pyridinyl]methyl]-1-methyl-N-propan-2-ylimidazole-4-carboxamide
CID 56943997

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide (CID 123718647) is N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide is Cc1ncc(C(=O)N(Cc2ccc(F)c(-c3ccc(Cl)cc3)c2)C(C)C)[nH]1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide?
The InChIKey is YFCMNAKFDAKEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-13(2)26(21(27)20-11-24-14(3)25-20)12-15-4-9-19(23)18(10-15)16-5-7-17(22)8-6-16/h4-11,13H,12H2,1-3H3,(H,24,25).
What are the key properties of N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide?
N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide has a molecular weight of 385.87 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-4-fluorophenyl]methyl]-2-methyl-N-propan-2-yl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 123718647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).