2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C26H32F3NO2 — CID 25266581

IUPAC2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCCN1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)C1
InChIInChI=1S/C26H32F3NO2/c1-4-30-11-5-6-19(16-30)21-13-20(18-7-9-23(10-8-18)26(27,28)29)14-22(15-21)24(25(31)32)12-17(2)3/h7-10,13-15,17,19,24H,4-6,11-12,16H2,1-3H3,(H,31,32)
InChIKeyKEKNMKXGHPWBGP-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.79
Rot. Bonds7

About 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25266581) has the molecular formula C26H32F3NO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25266581
Molecular FormulaC26H32F3NO2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCCN1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)C1
InChIInChI=1S/C26H32F3NO2/c1-4-30-11-5-6-19(16-30)21-13-20(18-7-9-23(10-8-18)26(27,28)29)14-22(15-21)24(25(31)32)12-17(2)3/h7-10,13-15,17,19,24H,4-6,11-12,16H2,1-3H3,(H,31,32)
InChIKeyKEKNMKXGHPWBGP-UHFFFAOYSA-N
XLogP6.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25266581) is 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CCN1CCCC(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)C1.
What is the InChIKey of 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is KEKNMKXGHPWBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO2/c1-4-30-11-5-6-19(16-30)21-13-20(18-7-9-23(10-8-18)26(27,28)29)14-22(15-21)24(25(31)32)12-17(2)3/h7-10,13-15,17,19,24H,4-6,11-12,16H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 447.54 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25266581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).