(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

C28H25F3N4O4 — CID 91131372

IUPAC(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESNc1cc(-c2nc(-c3ccccc3)n(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C28H25F3N4O4/c29-28(30,31)20-8-4-7-19(13-20)26-25(18-9-11-33-23(32)14-18)34-27(17-5-2-1-3-6-17)35(26)12-10-21(36)15-22(37)16-24(38)39/h1-14,21-22,36-37H,15-16H2,(H2,32,33)(H,38,39)/t21-,22-/m1/s1
InChIKeyPTPQMDJROWJIKS-FGZHOGPDSA-N
MW538.53 g/mol
LogP4.94
Rot. Bonds9

About (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 91131372) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID91131372
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESNc1cc(-c2nc(-c3ccccc3)n(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C28H25F3N4O4/c29-28(30,31)20-8-4-7-19(13-20)26-25(18-9-11-33-23(32)14-18)34-27(17-5-2-1-3-6-17)35(26)12-10-21(36)15-22(37)16-24(38)39/h1-14,21-22,36-37H,15-16H2,(H2,32,33)(H,38,39)/t21-,22-/m1/s1
InChIKeyPTPQMDJROWJIKS-FGZHOGPDSA-N
XLogP4.94
TPSA134.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

calcium;(E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid;ethyl (E,3R,5S)-7-[1-(2-anilinopyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 158702261
2-[3-amino-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134623990
(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942717
(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68917829
(3R,5R)-3,5-dihydroxy-7-[1-(2-methoxypyrimidin-4-yl)-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]heptanoic acid
CID 11497320
2-[2-amino-3-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 119001070
5-[3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 20567072
2-[3,5-difluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 133089566
2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134623875
3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid
CID 54449637
[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 50961962
(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 18637903

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 91131372) is (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is Nc1cc(-c2nc(-c3ccccc3)n(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is PTPQMDJROWJIKS-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c29-28(30,31)20-8-4-7-19(13-20)26-25(18-9-11-33-23(32)14-18)34-27(17-5-2-1-3-6-17)35(26)12-10-21(36)15-22(37)16-24(38)39/h1-14,21-22,36-37H,15-16H2,(H2,32,33)(H,38,39)/t21-,22-/m1/s1.
What are the key properties of (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 538.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[4-(2-amino-4-pyridinyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 91131372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).