2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C24H36F3NO2 — CID 59201231

IUPAC2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](CC(C)C)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H36F3NO2/c1-16(2)5-10-21(13-17(3)4)28-12-11-18(15-23(29)30)14-22(28)19-6-8-20(9-7-19)24(25,26)27/h6-9,16-18,21-22H,5,10-15H2,1-4H3,(H,29,30)/t18-,21-,22+/m1/s1
InChIKeyCHYGISFQSBWVSC-QIJUGHKUSA-N
MW427.55 g/mol
LogP6.78
Rot. Bonds9

About 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 59201231) has the molecular formula C24H36F3NO2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID59201231
Molecular FormulaC24H36F3NO2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](CC(C)C)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H36F3NO2/c1-16(2)5-10-21(13-17(3)4)28-12-11-18(15-23(29)30)14-22(28)19-6-8-20(9-7-19)24(25,26)27/h6-9,16-18,21-22H,5,10-15H2,1-4H3,(H,29,30)/t18-,21-,22+/m1/s1
InChIKeyCHYGISFQSBWVSC-QIJUGHKUSA-N
XLogP6.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 59201231) is 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](CC(C)C)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is CHYGISFQSBWVSC-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H36F3NO2/c1-16(2)5-10-21(13-17(3)4)28-12-11-18(15-23(29)30)14-22(28)19-6-8-20(9-7-19)24(25,26)27/h6-9,16-18,21-22H,5,10-15H2,1-4H3,(H,29,30)/t18-,21-,22+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 427.55 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59201231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).