2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide

C27H29F2N3O4 — CID 58773230

IUPAC2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H29F2N3O4/c1-16(2)25-24(27(35)30-15-17-3-7-19(28)8-4-17)31-26(18-5-9-20(29)10-6-18)32(25)12-11-22-13-21(33)14-23(34)36-22/h3-10,16,21-22,33H,11-15H2,1-2H3,(H,30,35)/t21-,22-/m1/s1
InChIKeyNLYAWERUGBGGBG-FGZHOGPDSA-N
MW497.54 g/mol
LogP4.34
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide

2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide (PubChem CID 58773230) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
PubChem CID58773230
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H29F2N3O4/c1-16(2)25-24(27(35)30-15-17-3-7-19(28)8-4-17)31-26(18-5-9-20(29)10-6-18)32(25)12-11-22-13-21(33)14-23(34)36-22/h3-10,16,21-22,33H,11-15H2,1-2H3,(H,30,35)/t21-,22-/m1/s1
InChIKeyNLYAWERUGBGGBG-FGZHOGPDSA-N
XLogP4.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 143131291
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 58773028
2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid
CID 91210382
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 19773241
(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 70357128
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 71025930
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260
(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one
CID 54515275
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of 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) is 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
The InChIKey is NLYAWERUGBGGBG-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-16(2)25-24(27(35)30-15-17-3-7-19(28)8-4-17)31-26(18-5-9-20(29)10-6-18)32(25)12-11-22-13-21(33)14-23(34)36-22/h3-10,16,21-22,33H,11-15H2,1-2H3,(H,30,35)/t21-,22-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide?
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 58773230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).