[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate

C24H25F6NO3 — CID 23204455

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate
SMILESCC(=O)OCC(OCC1(c2ccccc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO3/c1-16(32)33-14-21(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)34-15-22(7-9-31-10-8-22)18-5-3-2-4-6-18/h2-6,11-13,21,31H,7-10,14-15H2,1H3
InChIKeyQVNQABDHCCVXJH-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.67
Rot. Bonds7

About [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate

[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate (PubChem CID 23204455) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate
PubChem CID23204455
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate
SMILESCC(=O)OCC(OCC1(c2ccccc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO3/c1-16(32)33-14-21(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)34-15-22(7-9-31-10-8-22)18-5-3-2-4-6-18/h2-6,11-13,21,31H,7-10,14-15H2,1H3
InChIKeyQVNQABDHCCVXJH-UHFFFAOYSA-N
XLogP5.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate (CID 23204455) is [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate is CC(=O)OCC(OCC1(c2ccccc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate?
The InChIKey is QVNQABDHCCVXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO3/c1-16(32)33-14-21(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)34-15-22(7-9-31-10-8-22)18-5-3-2-4-6-18/h2-6,11-13,21,31H,7-10,14-15H2,1H3.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate?
[2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate has a molecular weight of 489.46 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]ethyl] acetate is sourced from PubChem (CID 23204455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).