2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid

C20H28F3NO2 — CID 143569554

IUPAC2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid
SMILESCCCc1ccc([C@@H]2C[C@H](CC(=O)O)CCN2CCCC(F)(F)F)cc1
InChIInChI=1S/C20H28F3NO2/c1-2-4-15-5-7-17(8-6-15)18-13-16(14-19(25)26)9-12-24(18)11-3-10-20(21,22)23/h5-8,16,18H,2-4,9-14H2,1H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyHWZMQUCZOSFACZ-AEFFLSMTSA-N
MW371.44 g/mol
LogP5.21
Rot. Bonds8

About 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid

2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid (PubChem CID 143569554) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid
PubChem CID143569554
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Name2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid
SMILESCCCc1ccc([C@@H]2C[C@H](CC(=O)O)CCN2CCCC(F)(F)F)cc1
InChIInChI=1S/C20H28F3NO2/c1-2-4-15-5-7-17(8-6-15)18-13-16(14-19(25)26)9-12-24(18)11-3-10-20(21,22)23/h5-8,16,18H,2-4,9-14H2,1H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyHWZMQUCZOSFACZ-AEFFLSMTSA-N
XLogP5.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid (CID 143569554) is 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid is CCCc1ccc([C@@H]2C[C@H](CC(=O)O)CCN2CCCC(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid?
The InChIKey is HWZMQUCZOSFACZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-2-4-15-5-7-17(8-6-15)18-13-16(14-19(25)26)9-12-24(18)11-3-10-20(21,22)23/h5-8,16,18H,2-4,9-14H2,1H3,(H,25,26)/t16-,18+/m1/s1.
What are the key properties of 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid?
2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(4-propylphenyl)-1-(4,4,4-trifluorobutyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 143569554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).