N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide

C28H31ClFN3O3 — CID 143131291

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CCC3CCCC(=O)O3)c2C(C)C)cc1Cl
InChIInChI=1S/C28H31ClFN3O3/c1-17(2)26-25(28(35)31-16-19-8-7-18(3)23(29)15-19)32-27(20-9-11-21(30)12-10-20)33(26)14-13-22-5-4-6-24(34)36-22/h7-12,15,17,22H,4-6,13-14,16H2,1-3H3,(H,31,35)
InChIKeyLYZWZUVBFRDQPN-UHFFFAOYSA-N
MW512.03 g/mol
LogP6.19
Rot. Bonds8

About N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide

N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide (PubChem CID 143131291) has the molecular formula C28H31ClFN3O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
PubChem CID143131291
Molecular FormulaC28H31ClFN3O3
Molecular Weight512.03 g/mol
Exact Mass511.20
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CCC3CCCC(=O)O3)c2C(C)C)cc1Cl
InChIInChI=1S/C28H31ClFN3O3/c1-17(2)26-25(28(35)31-16-19-8-7-18(3)23(29)15-19)32-27(20-9-11-21(30)12-10-20)33(26)14-13-22-5-4-6-24(34)36-22/h7-12,15,17,22H,4-6,13-14,16H2,1-3H3,(H,31,35)
InChIKeyLYZWZUVBFRDQPN-UHFFFAOYSA-N
XLogP6.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773230
5-cyclopropyl-2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-1-[2-(6-oxooxan-2-yl)ethyl]imidazole-4-carboxamide
CID 143131309
2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773180
benzenesulfonamide;4-[[[2-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]benzenesulfinate;methanamine
CID 162226090
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
CID 174504872
tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58773072
N-[(3-chloro-4-methylphenyl)methyl]-5-hydroxy-6-oxo-2-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 135601961
(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-phenylphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662
sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173165996
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
CID 175246894
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide
CID 143197937

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide (CID 143131291) is N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide is Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CCC3CCCC(=O)O3)c2C(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The InChIKey is LYZWZUVBFRDQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3/c1-17(2)26-25(28(35)31-16-19-8-7-18(3)23(29)15-19)32-27(20-9-11-21(30)12-10-20)33(26)14-13-22-5-4-6-24(34)36-22/h7-12,15,17,22H,4-6,13-14,16H2,1-3H3,(H,31,35).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide?
N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 143131291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).