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

C31H39F6NO2 — CID 57397215

IUPAC4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCC(c1ccc(C(CC(C)C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C31H39F6NO2/c1-19(2)5-12-28(38-15-13-24(14-16-38)31(35,36)37)25-11-8-22(27(29(39)40)17-20(3)4)18-26(25)21-6-9-23(10-7-21)30(32,33)34/h6-11,18-20,24,27-28H,5,12-17H2,1-4H3,(H,39,40)
InChIKeyWKMYZLUKGGFMOA-UHFFFAOYSA-N
MW571.65 g/mol
LogP9.34
Rot. Bonds10

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

4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 57397215) has the molecular formula C31H39F6NO2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID57397215
Molecular FormulaC31H39F6NO2
Molecular Weight571.65 g/mol
Exact Mass571.29
IUPAC Name4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCC(c1ccc(C(CC(C)C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C31H39F6NO2/c1-19(2)5-12-28(38-15-13-24(14-16-38)31(35,36)37)25-11-8-22(27(29(39)40)17-20(3)4)18-26(25)21-6-9-23(10-7-21)30(32,33)34/h6-11,18-20,24,27-28H,5,12-17H2,1-4H3,(H,39,40)
InChIKeyWKMYZLUKGGFMOA-UHFFFAOYSA-N
XLogP9.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 57397215) is 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CCC(c1ccc(C(CC(C)C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is WKMYZLUKGGFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F6NO2/c1-19(2)5-12-28(38-15-13-24(14-16-38)31(35,36)37)25-11-8-22(27(29(39)40)17-20(3)4)18-26(25)21-6-9-23(10-7-21)30(32,33)34/h6-11,18-20,24,27-28H,5,12-17H2,1-4H3,(H,39,40).
What are the key properties of 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 571.65 g/mol, XLogP of 9.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 57397215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).