(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

C30H35FN4O4 — CID 58773028

IUPAC(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(C(=O)N2CCN(c3ccccc3)CC2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C30H35FN4O4/c1-20(2)28-27(30(38)34-16-14-33(15-17-34)23-6-4-3-5-7-23)32-29(21-8-10-22(31)11-9-21)35(28)13-12-25-18-24(36)19-26(37)39-25/h3-11,20,24-25,36H,12-19H2,1-2H3/t24-,25-/m1/s1
InChIKeyYRWKREDBDWPYRE-JWQCQUIFSA-N
MW534.63 g/mol
LogP4.23
Rot. Bonds7

About (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 58773028) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID58773028
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(C(=O)N2CCN(c3ccccc3)CC2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C30H35FN4O4/c1-20(2)28-27(30(38)34-16-14-33(15-17-34)23-6-4-3-5-7-23)32-29(21-8-10-22(31)11-9-21)35(28)13-12-25-18-24(36)19-26(37)39-25/h3-11,20,24-25,36H,12-19H2,1-2H3/t24-,25-/m1/s1
InChIKeyYRWKREDBDWPYRE-JWQCQUIFSA-N
XLogP4.23
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 70357128
(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 146312470
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(1-phenylethyl)pyrrole-3-carboxamide
CID 142640579
1-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-4-propan-2-ylpyrazole-3-carboxylic acid
CID 68800563
7-[2-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 69410065
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-N-(4-phenylmethoxyphenyl)-2-propan-2-ylpyrrole-3-carboxamide
CID 15229008
sodium (3R,5R)-7-[4-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773233
N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 143131291
5-(4-fluorophenyl)-1-[2-[(2S,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxamide
CID 54102812
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
2-[6-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2-(2-methylpropyl)-5-phenyl-4H-pyridin-3-yl]-N-phenylacetamide
CID 59043182

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (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) is (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is CC(C)c1c(C(=O)N2CCN(c3ccccc3)CC2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is YRWKREDBDWPYRE-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-20(2)28-27(30(38)34-16-14-33(15-17-34)23-6-4-3-5-7-23)32-29(21-8-10-22(31)11-9-21)35(28)13-12-25-18-24(36)19-26(37)39-25/h3-11,20,24-25,36H,12-19H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 534.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 58773028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).