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

C24H25F6NO3 — CID 19379366

IUPACmethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C24H25F6NO3/c1-15(22(32)33-2)31-10-6-9-20(21(31)17-7-4-3-5-8-17)34-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h3-5,7-8,11-13,15,20-21H,6,9-10,14H2,1-2H3
InChIKeyWZSJKVLDDBIGJX-UHFFFAOYSA-N
MW489.46 g/mol
LogP6.01
Rot. Bonds6

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

methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate (PubChem CID 19379366) has the molecular formula C24H25F6NO3 and a molecular weight of 489.46 g/mol. Its IUPAC name is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate
PubChem CID19379366
Molecular FormulaC24H25F6NO3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C24H25F6NO3/c1-15(22(32)33-2)31-10-6-9-20(21(31)17-7-4-3-5-8-17)34-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h3-5,7-8,11-13,15,20-21H,6,9-10,14H2,1-2H3
InChIKeyWZSJKVLDDBIGJX-UHFFFAOYSA-N
XLogP6.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate?
The IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate (CID 19379366) is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate?
The canonical SMILES for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate is COC(=O)C(C)N1CCCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate?
The InChIKey is WZSJKVLDDBIGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO3/c1-15(22(32)33-2)31-10-6-9-20(21(31)17-7-4-3-5-8-17)34-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h3-5,7-8,11-13,15,20-21H,6,9-10,14H2,1-2H3.
What are the key properties of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate?
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate has a molecular weight of 489.46 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]propanoate is sourced from PubChem (CID 19379366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).