2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C22H30F5NO3 — CID 59201245

IUPAC2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](COC(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H30F5NO3/c1-14(2)3-8-18(13-31-21(23)24)28-10-9-15(12-20(29)30)11-19(28)16-4-6-17(7-5-16)22(25,26)27/h4-7,14-15,18-19,21H,3,8-13H2,1-2H3,(H,29,30)/t15-,18-,19+/m1/s1
InChIKeyAZJIVUIPARMJCK-LZQZEXGQSA-N
MW451.48 g/mol
LogP5.98
Rot. Bonds10

About 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 59201245) has the molecular formula C22H30F5NO3 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID59201245
Molecular FormulaC22H30F5NO3
Molecular Weight451.48 g/mol
Exact Mass451.21
IUPAC Name2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](COC(F)F)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H30F5NO3/c1-14(2)3-8-18(13-31-21(23)24)28-10-9-15(12-20(29)30)11-19(28)16-4-6-17(7-5-16)22(25,26)27/h4-7,14-15,18-19,21H,3,8-13H2,1-2H3,(H,29,30)/t15-,18-,19+/m1/s1
InChIKeyAZJIVUIPARMJCK-LZQZEXGQSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 59201245) is 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](COC(F)F)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)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is AZJIVUIPARMJCK-LZQZEXGQSA-N. The full InChI is InChI=1S/C22H30F5NO3/c1-14(2)3-8-18(13-31-21(23)24)28-10-9-15(12-20(29)30)11-19(28)16-4-6-17(7-5-16)22(25,26)27/h4-7,14-15,18-19,21H,3,8-13H2,1-2H3,(H,29,30)/t15-,18-,19+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(2R)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 5.98, 10 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)-1-(difluoromethoxy)-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).