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

C20H28F3NO2 — CID 70327368

IUPAC2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C20H28F3NO2/c1-14(2)3-8-18(16-4-6-17(7-5-16)20(21,22)23)24-11-9-15(10-12-24)13-19(25)26/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyDIZIFYUHBJMNHH-GOSISDBHSA-N
MW371.44 g/mol
LogP5.37
Rot. Bonds7

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

2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid (PubChem CID 70327368) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
PubChem CID70327368
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Name2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C20H28F3NO2/c1-14(2)3-8-18(16-4-6-17(7-5-16)20(21,22)23)24-11-9-15(10-12-24)13-19(25)26/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyDIZIFYUHBJMNHH-GOSISDBHSA-N
XLogP5.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid (CID 70327368) is 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid?
The InChIKey is DIZIFYUHBJMNHH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-14(2)3-8-18(16-4-6-17(7-5-16)20(21,22)23)24-11-9-15(10-12-24)13-19(25)26/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,25,26)/t18-/m1/s1.
What are the key properties of 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid?
2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70327368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).