2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C25H23ClF3NO2 — CID 25270240

IUPAC2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(Cc2cnccc2Cl)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H23ClF3NO2/c1-15(2)9-22(24(31)32)19-11-16(12-20-14-30-8-7-23(20)26)10-18(13-19)17-3-5-21(6-4-17)25(27,28)29/h3-8,10-11,13-15,22H,9,12H2,1-2H3,(H,31,32)
InChIKeyMBIIJORPHYWNMT-UHFFFAOYSA-N
MW461.91 g/mol
LogP7.23
Rot. Bonds7

About 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25270240) has the molecular formula C25H23ClF3NO2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25270240
Molecular FormulaC25H23ClF3NO2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(Cc2cnccc2Cl)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C25H23ClF3NO2/c1-15(2)9-22(24(31)32)19-11-16(12-20-14-30-8-7-23(20)26)10-18(13-19)17-3-5-21(6-4-17)25(27,28)29/h3-8,10-11,13-15,22H,9,12H2,1-2H3,(H,31,32)
InChIKeyMBIIJORPHYWNMT-UHFFFAOYSA-N
XLogP7.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25270240) is 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(Cc2cnccc2Cl)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is MBIIJORPHYWNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO2/c1-15(2)9-22(24(31)32)19-11-16(12-20-14-30-8-7-23(20)26)10-18(13-19)17-3-5-21(6-4-17)25(27,28)29/h3-8,10-11,13-15,22H,9,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 461.91 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-pyridinyl)methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25270240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).