2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid

C22H21F6NO3 — CID 19379348

IUPAC2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6NO3/c23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)13-32-18-7-4-8-29(12-19(30)31)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,30,31)
InChIKeyMYNXKDZGXSJMTD-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.53
Rot. Bonds6

About 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid (PubChem CID 19379348) has the molecular formula C22H21F6NO3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
PubChem CID19379348
Molecular FormulaC22H21F6NO3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6NO3/c23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)13-32-18-7-4-8-29(12-19(30)31)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,30,31)
InChIKeyMYNXKDZGXSJMTD-UHFFFAOYSA-N
XLogP5.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid (CID 19379348) is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid is O=C(O)CN1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
The InChIKey is MYNXKDZGXSJMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO3/c23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)13-32-18-7-4-8-29(12-19(30)31)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H,30,31).
What are the key properties of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid?
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid has a molecular weight of 461.40 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 19379348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).