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

C27H34F3NO2 — CID 57397214

IUPAC2-[4-[4-methyl-1-(4-methylpiperidin-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)CC1
InChIInChI=1S/C27H34F3NO2/c1-18(2)4-11-25(31-14-12-19(3)13-15-31)23-10-5-20(17-26(32)33)16-24(23)21-6-8-22(9-7-21)27(28,29)30/h5-10,16,18-19,25H,4,11-15,17H2,1-3H3,(H,32,33)
InChIKeyCSCJJQPUUULTPK-UHFFFAOYSA-N
MW461.57 g/mol
LogP7.21
Rot. Bonds8

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

2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57397214) has the molecular formula C27H34F3NO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57397214
Molecular FormulaC27H34F3NO2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name2-[4-[4-methyl-1-(4-methylpiperidin-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)CC1
InChIInChI=1S/C27H34F3NO2/c1-18(2)4-11-25(31-14-12-19(3)13-15-31)23-10-5-20(17-26(32)33)16-24(23)21-6-8-22(9-7-21)27(28,29)30/h5-10,16,18-19,25H,4,11-15,17H2,1-3H3,(H,32,33)
InChIKeyCSCJJQPUUULTPK-UHFFFAOYSA-N
XLogP7.21
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 ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57397214) is 2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-methyl-1-(4-methylpiperidin-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)CC1.
What is the InChIKey of 2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is CSCJJQPUUULTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO2/c1-18(2)4-11-25(31-14-12-19(3)13-15-31)23-10-5-20(17-26(32)33)16-24(23)21-6-8-22(9-7-21)27(28,29)30/h5-10,16,18-19,25H,4,11-15,17H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 461.57 g/mol, XLogP of 7.21, 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-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57397214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).