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

C31H32F3N5O4 — CID 90805075

IUPAC(3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C31H32F3N5O4/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-22(40)17-23(41)18-25(42)43/h4-16,22-23,40-41H,17-18H2,1-3H3,(H,42,43)(H,35,36,37)/t22-,23-/m1/s1
InChIKeyNBAXKCXZGKFGMJ-DHIUTWEWSA-N
MW595.62 g/mol
LogP6.12
Rot. Bonds10

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

(3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 90805075) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID90805075
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name(3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C31H32F3N5O4/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-22(40)17-23(41)18-25(42)43/h4-16,22-23,40-41H,17-18H2,1-3H3,(H,42,43)(H,35,36,37)/t22-,23-/m1/s1
InChIKeyNBAXKCXZGKFGMJ-DHIUTWEWSA-N
XLogP6.12
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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
7-[4,5-Bis-(4-fluoro-phenyl)-2-isopropyl-imidazol-1-yl]-3,5-dihydroxy-hept-6-enoic acid
CID 14849847
PMID8246233C5ab
CID 44347339
Pmid8246233C28
CID 44347391
(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
sodium (E,3R,5S)-7-[2,4-bis(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 44347338
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-2-propan-2-yl-4-pyridin-3-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 44347390
3,5-Dihydroxy-7-(4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-imidazol-1-yl)-6-heptenoic acid
CID 6439471
Sodium (3R,5S,E)-7-[4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxy-6-heptenoate
CID 23721969
sodium (E,3R,5S)-7-[5-(4-fluorophenyl)-4-[3-(methylamino)phenyl]-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 44347350
(E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-pyridin-3-yl-imidazol-1-yl]-3,5-dihydroxy-hept-6-enoic acid anion
CID 44392528
sodium (3R,5R)-7-[5-(4-fluorophenyl)-4-pyridin-3-yl-2-(trifluoromethyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 23712496

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 90805075) is (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1C=C[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is NBAXKCXZGKFGMJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-22(40)17-23(41)18-25(42)43/h4-16,22-23,40-41H,17-18H2,1-3H3,(H,42,43)(H,35,36,37)/t22-,23-/m1/s1.
What are the key properties of (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 595.62 g/mol, XLogP of 6.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 90805075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).