(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid

C30H30F3N5O4 — CID 89386056

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

(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 89386056) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 89386056
• Molecular Formula: C30H30F3N5O4
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.22
• IUPAC Name: (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: C=C(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C30H30F3N5O4/c1-18(2)28-37-26(24-11-13-34-29(36-24)35-21-9-4-3-5-10-21)27(19-7-6-8-20(15-19)30(31,32)33)38(28)14-12-22(39)16-23(40)17-25(41)42/h3-11,13,15,22-23,39-40H,1,12,14,16-17H2,2H3,(H,41,42)(H,34,35,36)/t22-,23-/m1/s1
• InChIKey: BOVSZMILHUFQDY-DHIUTWEWSA-N
• XLogP: 5.78
• TPSA: 133.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 89386056) is (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is C=C(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is BOVSZMILHUFQDY-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-18(2)28-37-26(24-11-13-34-29(36-24)35-21-9-4-3-5-10-21)27(19-7-6-8-20(15-19)30(31,32)33)38(28)14-12-22(39)16-23(40)17-25(41)42/h3-11,13,15,22-23,39-40H,1,12,14,16-17H2,2H3,(H,41,42)(H,34,35,36)/t22-,23-/m1/s1.

What are the key properties of (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 581.60 g/mol, XLogP of 5.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-2-prop-1-en-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 89386056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).