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

C27H31F2N3O5 — CID 24901665

IUPAC(3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)n1c(C(=O)NCc2cccc(F)c2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H31F2N3O5/c1-16(2)32-23(11-10-21(33)13-22(34)14-24(35)36)25(18-6-8-19(28)9-7-18)31-26(32)27(37)30-15-17-4-3-5-20(29)12-17/h3-9,12,16,21-22,33-34H,10-11,13-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1
InChIKeyXDMRQTPIYFPGQV-FGZHOGPDSA-N
MW515.56 g/mol
LogP3.86
Rot. Bonds12

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

(3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 24901665) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid
PubChem CID24901665
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name(3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)n1c(C(=O)NCc2cccc(F)c2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C27H31F2N3O5/c1-16(2)32-23(11-10-21(33)13-22(34)14-24(35)36)25(18-6-8-19(28)9-7-18)31-26(32)27(37)30-15-17-4-3-5-20(29)12-17/h3-9,12,16,21-22,33-34H,10-11,13-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1
InChIKeyXDMRQTPIYFPGQV-FGZHOGPDSA-N
XLogP3.86
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3r,5r)-7-[4-(Benzylcarbamoyl)-2-(4-Fluorophenyl)-5-(1-Methylethyl)-1h-Imidazol-1-Yl]-3,5-Dihydroxyheptanoic Acid
CID 11612975
(3R,5R,6E)-7-[4,5-bis(4-fluorophenyl)-2-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14849849
(3R,5R)-7-[2-(benzylcarbamoyl)-4-(4-fluorophenyl)-1-(propan-2-yl)-1H-imidazol-5-yl]-3,5-dihydroxyheptanoic acid
CID 11271941
7-[4,5-Bis-(4-fluoro-phenyl)-2-isopropyl-imidazol-1-yl]-3,5-dihydroxy-hept-6-enoic acid
CID 14849847
sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 23687339
(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(4-phenylphenyl)methyl]carbamoyl}-5-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662
sodium (3R,5R)-7-[4-(benzylcarbamoyl)-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 54582211
(3r,5r)-7-[2-(4-Fluorophenyl)-4-{[(1s)-2-Hydroxy-1-Phenylethyl]carbamoyl}-5-(1-Methylethyl)-1h-Imidazol-1-Yl]-3,5-Dihydroxyheptanoic Acid
CID 24812713
PMID8246233C5ab
CID 44347339
(E)-(3R,5S)-7-[2,4-Bis-(4-fluoro-phenyl)-5-isopropyl-imidazol-1-yl]-3,5-dihydroxy-hept-6-enoic acid anion
CID 44392511
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(3,4-difluorophenyl)-5-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901661
(3R,5R)-7-[2-(4-fluorophenyl)-4-{methyl[(1S)-1-phenylethyl]carbamoyl}-5-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901663

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid (CID 24901665) is (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid is CC(C)n1c(C(=O)NCc2cccc(F)c2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is XDMRQTPIYFPGQV-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-16(2)32-23(11-10-21(33)13-22(34)14-24(35)36)25(18-6-8-19(28)9-7-18)31-26(32)27(37)30-15-17-4-3-5-20(29)12-17/h3-9,12,16,21-22,33-34H,10-11,13-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1.
What are the key properties of (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 515.56 g/mol, XLogP of 3.86, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-(4-fluorophenyl)-2-[(3-fluorophenyl)methylcarbamoyl]-3-propan-2-ylimidazol-4-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 24901665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).