2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H38F3NO3 — CID 24780865

IUPAC2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](CC1CCOCC1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H38F3NO3/c1-18(2)3-8-23(15-19-10-13-33-14-11-19)30-12-9-20(17-25(31)32)16-24(30)21-4-6-22(7-5-21)26(27,28)29/h4-7,18-20,23-24H,3,8-17H2,1-2H3,(H,31,32)/t20-,23-,24+/m1/s1
InChIKeyIZXHMUGHHUQLLB-HUVFLSCGSA-N
MW469.59 g/mol
LogP6.55
Rot. Bonds9

About 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 24780865) has the molecular formula C26H38F3NO3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID24780865
Molecular FormulaC26H38F3NO3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Name2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](CC1CCOCC1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H38F3NO3/c1-18(2)3-8-23(15-19-10-13-33-14-11-19)30-12-9-20(17-25(31)32)16-24(30)21-4-6-22(7-5-21)26(27,28)29/h4-7,18-20,23-24H,3,8-17H2,1-2H3,(H,31,32)/t20-,23-,24+/m1/s1
InChIKeyIZXHMUGHHUQLLB-HUVFLSCGSA-N
XLogP6.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 24780865) is 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](CC1CCOCC1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is IZXHMUGHHUQLLB-HUVFLSCGSA-N. The full InChI is InChI=1S/C26H38F3NO3/c1-18(2)3-8-23(15-19-10-13-33-14-11-19)30-12-9-20(17-25(31)32)16-24(30)21-4-6-22(7-5-21)26(27,28)29/h4-7,18-20,23-24H,3,8-17H2,1-2H3,(H,31,32)/t20-,23-,24+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 469.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(2R)-5-methyl-1-(oxan-4-yl)hexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 24780865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).