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

C31H34F3N5O4 — CID 58782285

IUPAC7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C31H34F3N5O4/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/h4-12,14,16,22-23,40-41H,13,15,17-18H2,1-3H3,(H,42,43)(H,35,36,37)
InChIKeyTXPYIPZCCWRUQA-UHFFFAOYSA-N
MW597.64 g/mol
LogP6.04
Rot. Bonds11

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

7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 58782285) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID58782285
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Name7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CCC(O)CC(O)CC(=O)O
InChIInChI=1S/C31H34F3N5O4/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/h4-12,14,16,22-23,40-41H,13,15,17-18H2,1-3H3,(H,42,43)(H,35,36,37)
InChIKeyTXPYIPZCCWRUQA-UHFFFAOYSA-N
XLogP6.04
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 58782285) is 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CCC(O)CC(O)CC(=O)O.
What is the InChIKey of 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is TXPYIPZCCWRUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/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/h4-12,14,16,22-23,40-41H,13,15,17-18H2,1-3H3,(H,42,43)(H,35,36,37).
What are the key properties of 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 597.64 g/mol, XLogP of 6.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 58782285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).