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

C31H32F3N5O4 — CID 71123141

IUPAC(E)-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)n1/C=C/C(O)CC(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)/b15-13+
InChIKeyNBAXKCXZGKFGMJ-FYWRMAATSA-N
MW595.62 g/mol
LogP6.12
Rot. Bonds10

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

(E)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 71123141) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (E)-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(E)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID71123141
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name(E)-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)n1/C=C/C(O)CC(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)/b15-13+
InChIKeyNBAXKCXZGKFGMJ-FYWRMAATSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-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 (E)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 71123141) is (E)-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 (E)-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 (E)-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)n1/C=C/C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-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-FYWRMAATSA-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)/b15-13+.
What are the key properties of (E)-7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-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 (E)-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 71123141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).