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

C26H29F6NO2 — CID 142789787

IUPAC4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C2(C)CCCCN2C(F)(F)F)cc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C26H29F6NO2/c1-16(2)13-21(23(34)35)20-15-18(24(3)11-7-8-12-33(24)26(30,31)32)14-19(22(20)25(27,28)29)17-9-5-4-6-10-17/h4-6,9-10,14-16,21H,7-8,11-13H2,1-3H3,(H,34,35)
InChIKeyLVTQLTHCPYEHGA-UHFFFAOYSA-N
MW501.51 g/mol
LogP7.81
Rot. Bonds6

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

4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 142789787) has the molecular formula C26H29F6NO2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID142789787
Molecular FormulaC26H29F6NO2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C2(C)CCCCN2C(F)(F)F)cc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C26H29F6NO2/c1-16(2)13-21(23(34)35)20-15-18(24(3)11-7-8-12-33(24)26(30,31)32)14-19(22(20)25(27,28)29)17-9-5-4-6-10-17/h4-6,9-10,14-16,21H,7-8,11-13H2,1-3H3,(H,34,35)
InChIKeyLVTQLTHCPYEHGA-UHFFFAOYSA-N
XLogP7.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid (CID 142789787) is 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(C2(C)CCCCN2C(F)(F)F)cc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is LVTQLTHCPYEHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO2/c1-16(2)13-21(23(34)35)20-15-18(24(3)11-7-8-12-33(24)26(30,31)32)14-19(22(20)25(27,28)29)17-9-5-4-6-10-17/h4-6,9-10,14-16,21H,7-8,11-13H2,1-3H3,(H,34,35).
What are the key properties of 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid?
4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 501.51 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-[2-methyl-1-(trifluoromethyl)piperidin-2-yl]-3-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 142789787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).