3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide

C25H31F3N2O2 — CID 23723628

IUPAC3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)ccc1C
InChIInChI=1S/C25H31F3N2O2/c1-18-7-8-21(16-23(18)32-3)24(31)29(2)17-20-10-13-30(14-11-20)12-9-19-5-4-6-22(15-19)25(26,27)28/h4-8,15-16,20H,9-14,17H2,1-3H3
InChIKeyCOXBRPPASOVKAC-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.05
Rot. Bonds7

About 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide

3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide (PubChem CID 23723628) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide
PubChem CID23723628
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)ccc1C
InChIInChI=1S/C25H31F3N2O2/c1-18-7-8-21(16-23(18)32-3)24(31)29(2)17-20-10-13-30(14-11-20)12-9-19-5-4-6-22(15-19)25(26,27)28/h4-8,15-16,20H,9-14,17H2,1-3H3
InChIKeyCOXBRPPASOVKAC-UHFFFAOYSA-N
XLogP5.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide (CID 23723628) is 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide is COc1cc(C(=O)N(C)CC2CCN(CCc3cccc(C(F)(F)F)c3)CC2)ccc1C.
What is the InChIKey of 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is COXBRPPASOVKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-18-7-8-21(16-23(18)32-3)24(31)29(2)17-20-10-13-30(14-11-20)12-9-19-5-4-6-22(15-19)25(26,27)28/h4-8,15-16,20H,9-14,17H2,1-3H3.
What are the key properties of 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide?
3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 448.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,4-dimethyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 23723628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).