2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

C24H33F6NO2 — CID 59201225

IUPAC2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CC[C@H](CCC(F)(F)F)N1CCC[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H33F6NO2/c1-22(2,3)12-10-19(11-13-23(25,26)27)31-14-4-5-17(15-20(32)33)21(31)16-6-8-18(9-7-16)24(28,29)30/h6-9,17,19,21H,4-5,10-15H2,1-3H3,(H,32,33)/t17-,19-,21?/m1/s1
InChIKeyHDBIIMRLQUKXGN-ONTUJTEPSA-N
MW481.52 g/mol
LogP7.47
Rot. Bonds8

About 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid

2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (PubChem CID 59201225) has the molecular formula C24H33F6NO2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
PubChem CID59201225
Molecular FormulaC24H33F6NO2
Molecular Weight481.52 g/mol
Exact Mass481.24
IUPAC Name2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
SMILESCC(C)(C)CC[C@H](CCC(F)(F)F)N1CCC[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H33F6NO2/c1-22(2,3)12-10-19(11-13-23(25,26)27)31-14-4-5-17(15-20(32)33)21(31)16-6-8-18(9-7-16)24(28,29)30/h6-9,17,19,21H,4-5,10-15H2,1-3H3,(H,32,33)/t17-,19-,21?/m1/s1
InChIKeyHDBIIMRLQUKXGN-ONTUJTEPSA-N
XLogP7.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid (CID 59201225) is 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is CC(C)(C)CC[C@H](CCC(F)(F)F)N1CCC[C@H](CC(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
The InChIKey is HDBIIMRLQUKXGN-ONTUJTEPSA-N. The full InChI is InChI=1S/C24H33F6NO2/c1-22(2,3)12-10-19(11-13-23(25,26)27)31-14-4-5-17(15-20(32)33)21(31)16-6-8-18(9-7-16)24(28,29)30/h6-9,17,19,21H,4-5,10-15H2,1-3H3,(H,32,33)/t17-,19-,21?/m1/s1.
What are the key properties of 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid?
2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid has a molecular weight of 481.52 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59201225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).