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

C27H34F3NO2 — CID 25267979

IUPAC4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCCC1CCCCN1c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C27H34F3NO2/c1-4-7-23-8-5-6-13-31(23)24-16-20(19-9-11-22(12-10-19)27(28,29)30)15-21(17-24)25(26(32)33)14-18(2)3/h9-12,15-18,23,25H,4-8,13-14H2,1-3H3,(H,32,33)
InChIKeyCVWIBBMWXKNGBL-UHFFFAOYSA-N
MW461.57 g/mol
LogP7.75
Rot. Bonds8

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

4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25267979) has the molecular formula C27H34F3NO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25267979
Molecular FormulaC27H34F3NO2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCCCC1CCCCN1c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C27H34F3NO2/c1-4-7-23-8-5-6-13-31(23)24-16-20(19-9-11-22(12-10-19)27(28,29)30)15-21(17-24)25(26(32)33)14-18(2)3/h9-12,15-18,23,25H,4-8,13-14H2,1-3H3,(H,32,33)
InChIKeyCVWIBBMWXKNGBL-UHFFFAOYSA-N
XLogP7.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25267979) is 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CCCC1CCCCN1c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1.
What is the InChIKey of 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is CVWIBBMWXKNGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO2/c1-4-7-23-8-5-6-13-31(23)24-16-20(19-9-11-22(12-10-19)27(28,29)30)15-21(17-24)25(26(32)33)14-18(2)3/h9-12,15-18,23,25H,4-8,13-14H2,1-3H3,(H,32,33).
What are the key properties of 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 461.57 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 4-methyl-2-[3-(2-propylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25267979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).