(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

C33H35F2N3O5 — CID 24901664

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2cccc(-c3ccccc3F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C33H35F2N3O5/c1-20(2)31-30(33(43)36-19-21-6-5-7-23(16-21)27-8-3-4-9-28(27)35)37-32(22-10-12-24(34)13-11-22)38(31)15-14-25(39)17-26(40)18-29(41)42/h3-13,16,20,25-26,39-40H,14-15,17-19H2,1-2H3,(H,36,43)(H,41,42)/t25-,26-/m1/s1
InChIKeyJGYFNJJVXLVBOL-CLJLJLNGSA-N
MW591.66 g/mol
LogP5.53
Rot. Bonds13

About (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 24901664) has the molecular formula C33H35F2N3O5 and a molecular weight of 591.66 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID24901664
Molecular FormulaC33H35F2N3O5
Molecular Weight591.66 g/mol
Exact Mass591.25
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)NCc2cccc(-c3ccccc3F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C33H35F2N3O5/c1-20(2)31-30(33(43)36-19-21-6-5-7-23(16-21)27-8-3-4-9-28(27)35)37-32(22-10-12-24(34)13-11-22)38(31)15-14-25(39)17-26(40)18-29(41)42/h3-13,16,20,25-26,39-40H,14-15,17-19H2,1-2H3,(H,36,43)(H,41,42)/t25-,26-/m1/s1
InChIKeyJGYFNJJVXLVBOL-CLJLJLNGSA-N
XLogP5.53
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173165996
(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-phenylphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
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-[2-(4-fluorophenyl)-4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11555656
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
CID 174504872
(3R,5R)-7-[2-(4-fluorophenyl)-4-[methyl-[(1S)-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901663
sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride
CID 173194714
ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate
CID 174504869
7-[2-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 69410065
(3R,5R)-7-[4-[[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]carbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773064
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 142684773

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 24901664) is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)NCc2cccc(-c3ccccc3F)c2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is JGYFNJJVXLVBOL-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H35F2N3O5/c1-20(2)31-30(33(43)36-19-21-6-5-7-23(16-21)27-8-3-4-9-28(27)35)37-32(22-10-12-24(34)13-11-22)38(31)15-14-25(39)17-26(40)18-29(41)42/h3-13,16,20,25-26,39-40H,14-15,17-19H2,1-2H3,(H,36,43)(H,41,42)/t25-,26-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 591.66 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 24901664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).