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

C24H36F3NO3 — CID 59201199

IUPAC2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](COC(C)C)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H36F3NO3/c1-16(2)5-10-21(15-31-17(3)4)28-12-11-18(14-23(29)30)13-22(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
InChIKeyMWDUYMDVHHEOQP-QIJUGHKUSA-N
MW443.55 g/mol
LogP6.16
Rot. Bonds10

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

2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 59201199) has the molecular formula C24H36F3NO3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID59201199
Molecular FormulaC24H36F3NO3
Molecular Weight443.55 g/mol
Exact Mass443.26
IUPAC Name2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)CC[C@H](COC(C)C)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H36F3NO3/c1-16(2)5-10-21(15-31-17(3)4)28-12-11-18(14-23(29)30)13-22(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
InChIKeyMWDUYMDVHHEOQP-QIJUGHKUSA-N
XLogP6.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.16
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-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 59201199) is 2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-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-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)CC[C@H](COC(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-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is MWDUYMDVHHEOQP-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H36F3NO3/c1-16(2)5-10-21(15-31-17(3)4)28-12-11-18(14-23(29)30)13-22(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-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(2R)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 443.55 g/mol, XLogP of 6.16, 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)-5-methyl-1-propan-2-yloxyhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59201199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).