2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C27H31F6NO2 — CID 57390156

IUPAC2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H31F6NO2/c1-17(2)3-10-24(34-13-11-21(12-14-34)27(31,32)33)22-9-4-18(16-25(35)36)15-23(22)19-5-7-20(8-6-19)26(28,29)30/h4-9,15,17,21,24H,3,10-14,16H2,1-2H3,(H,35,36)
InChIKeyUNFQTETUNQCVKT-UHFFFAOYSA-N
MW515.54 g/mol
LogP7.75
Rot. Bonds8

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

2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57390156) has the molecular formula C27H31F6NO2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57390156
Molecular FormulaC27H31F6NO2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H31F6NO2/c1-17(2)3-10-24(34-13-11-21(12-14-34)27(31,32)33)22-9-4-18(16-25(35)36)15-23(22)19-5-7-20(8-6-19)26(28,29)30/h4-9,15,17,21,24H,3,10-14,16H2,1-2H3,(H,35,36)
InChIKeyUNFQTETUNQCVKT-UHFFFAOYSA-N
XLogP7.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57390156) is 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is UNFQTETUNQCVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO2/c1-17(2)3-10-24(34-13-11-21(12-14-34)27(31,32)33)22-9-4-18(16-25(35)36)15-23(22)19-5-7-20(8-6-19)26(28,29)30/h4-9,15,17,21,24H,3,10-14,16H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 515.54 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57390156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).