4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid

C25H30F3NO2 — CID 174629347

IUPAC4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccccc2)cc(N2CCCCC2C)c1C(F)(F)F
InChIInChI=1S/C25H30F3NO2/c1-16(2)13-21(24(30)31)20-14-19(18-10-5-4-6-11-18)15-22(23(20)25(26,27)28)29-12-8-7-9-17(29)3/h4-6,10-11,14-17,21H,7-9,12-13H2,1-3H3,(H,30,31)
InChIKeyUYPSZCDVRACRDC-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.97
Rot. Bonds6

About 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid

4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 174629347) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID174629347
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccccc2)cc(N2CCCCC2C)c1C(F)(F)F
InChIInChI=1S/C25H30F3NO2/c1-16(2)13-21(24(30)31)20-14-19(18-10-5-4-6-11-18)15-22(23(20)25(26,27)28)29-12-8-7-9-17(29)3/h4-6,10-11,14-17,21H,7-9,12-13H2,1-3H3,(H,30,31)
InChIKeyUYPSZCDVRACRDC-UHFFFAOYSA-N
XLogP6.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(2R)-4-methylpentan-2-yl]-5-phenyl-2-(trifluoromethyl)phenyl]-2-(2-phenylethenyl)piperidine
CID 174629363
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid
CID 87394973
4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
CID 142789787
4-methyl-2-[5-phenyl-3-(3-propan-2-ylphenoxy)-2-(trifluoromethyl)phenyl]pentanoic acid
CID 68730719
ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate
CID 174674338
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 87122189
3-[3-(2-ethylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(2-methylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]hexan-2-one
CID 91370234
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458
(1S)-1-[2-(2-methylazepan-1-yl)phenyl]propan-1-ol
CID 103960186
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid (CID 174629347) is 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccccc2)cc(N2CCCCC2C)c1C(F)(F)F.
What is the InChIKey of 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is UYPSZCDVRACRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-16(2)13-21(24(30)31)20-14-19(18-10-5-4-6-11-18)15-22(23(20)25(26,27)28)29-12-8-7-9-17(29)3/h4-6,10-11,14-17,21H,7-9,12-13H2,1-3H3,(H,30,31).
What are the key properties of 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 433.51 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 174629347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).