(3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid

C26H31F3N4O4 — CID 11577229

IUPAC(3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid
SMILESCNc1cc(-c2nc(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C26H31F3N4O4/c1-15(2)25-32-23(16-7-9-31-21(12-16)30-3)24(17-5-4-6-18(11-17)26(27,28)29)33(25)10-8-19(34)13-20(35)14-22(36)37/h4-7,9,11-12,15,19-20,34-35H,8,10,13-14H2,1-3H3,(H,30,31)(H,36,37)/t19-,20-/m1/s1
InChIKeyXIIKXFCJOIIQSD-WOJBJXKFSA-N
MW520.55 g/mol
LogP4.77
Rot. Bonds11

About (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid

(3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid (PubChem CID 11577229) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid.

Molecular Properties

Compound Name(3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid
PubChem CID11577229
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name(3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid
SMILESCNc1cc(-c2nc(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C26H31F3N4O4/c1-15(2)25-32-23(16-7-9-31-21(12-16)30-3)24(17-5-4-6-18(11-17)26(27,28)29)33(25)10-8-19(34)13-20(35)14-22(36)37/h4-7,9,11-12,15,19-20,34-35H,8,10,13-14H2,1-3H3,(H,30,31)(H,36,37)/t19-,20-/m1/s1
InChIKeyXIIKXFCJOIIQSD-WOJBJXKFSA-N
XLogP4.77
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid?
The IUPAC name of (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid (CID 11577229) is (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid.
What is the SMILES notation for (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid?
The canonical SMILES for (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid is CNc1cc(-c2nc(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid?
The InChIKey is XIIKXFCJOIIQSD-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-15(2)25-32-23(16-7-9-31-21(12-16)30-3)24(17-5-4-6-18(11-17)26(27,28)29)33(25)10-8-19(34)13-20(35)14-22(36)37/h4-7,9,11-12,15,19-20,34-35H,8,10,13-14H2,1-3H3,(H,30,31)(H,36,37)/t19-,20-/m1/s1.
What are the key properties of (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid?
(3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid has a molecular weight of 520.55 g/mol, XLogP of 4.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dihydroxy-7-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]heptanoic acid is sourced from PubChem (CID 11577229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).