2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid

C25H22F3NO4 — CID 45101381

IUPAC2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H22F3NO4/c1-14(2)9-19(24(30)31)17-10-20(15-3-6-18(7-4-15)25(26,27)28)29-21(11-17)16-5-8-22-23(12-16)33-13-32-22/h3-8,10-12,14,19H,9,13H2,1-2H3,(H,30,31)
InChIKeyPMXLSJNYHSLIEQ-UHFFFAOYSA-N
MW457.45 g/mol
LogP6.38
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid

2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid (PubChem CID 45101381) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
PubChem CID45101381
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H22F3NO4/c1-14(2)9-19(24(30)31)17-10-20(15-3-6-18(7-4-15)25(26,27)28)29-21(11-17)16-5-8-22-23(12-16)33-13-32-22/h3-8,10-12,14,19H,9,13H2,1-2H3,(H,30,31)
InChIKeyPMXLSJNYHSLIEQ-UHFFFAOYSA-N
XLogP6.38
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid (CID 45101381) is 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
The InChIKey is PMXLSJNYHSLIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-14(2)9-19(24(30)31)17-10-20(15-3-6-18(7-4-15)25(26,27)28)29-21(11-17)16-5-8-22-23(12-16)33-13-32-22/h3-8,10-12,14,19H,9,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid has a molecular weight of 457.45 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 45101381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).