2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid

C24H20F5NO2 — CID 45101330

IUPAC2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(F)ccc2F)c1
InChIInChI=1S/C24H20F5NO2/c1-13(2)9-18(23(31)32)15-10-21(14-3-5-16(6-4-14)24(27,28)29)30-22(11-15)19-12-17(25)7-8-20(19)26/h3-8,10-13,18H,9H2,1-2H3,(H,31,32)
InChIKeyQRZKMGIVDVPRHZ-UHFFFAOYSA-N
MW449.42 g/mol
LogP6.93
Rot. Bonds6

About 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid

2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid (PubChem CID 45101330) has the molecular formula C24H20F5NO2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
PubChem CID45101330
Molecular FormulaC24H20F5NO2
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(F)ccc2F)c1
InChIInChI=1S/C24H20F5NO2/c1-13(2)9-18(23(31)32)15-10-21(14-3-5-16(6-4-14)24(27,28)29)30-22(11-15)19-12-17(25)7-8-20(19)26/h3-8,10-13,18H,9H2,1-2H3,(H,31,32)
InChIKeyQRZKMGIVDVPRHZ-UHFFFAOYSA-N
XLogP6.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[2-(6-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
CID 59161723
4-methyl-2-[2-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
CID 45101430
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271281
2-[3-(2,5-dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004816
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004792
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268358
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid (CID 45101330) is 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cc(F)ccc2F)c1.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
The InChIKey is QRZKMGIVDVPRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5NO2/c1-13(2)9-18(23(31)32)15-10-21(14-3-5-16(6-4-14)24(27,28)29)30-22(11-15)19-12-17(25)7-8-20(19)26/h3-8,10-13,18H,9H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid?
2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid has a molecular weight of 449.42 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 45101330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).