4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide

C29H31F3N2O3 — CID 118705883

IUPAC4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(OC3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31F3N2O3/c1-34-16-13-25(14-17-34)37-26-11-6-20(12-15-33-28(35)21-7-9-24(36-2)10-8-21)27(19-26)22-4-3-5-23(18-22)29(30,31)32/h3-11,18-19,25H,12-17H2,1-2H3,(H,33,35)
InChIKeyKSFWEWLFHCUAKP-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.83
Rot. Bonds8

About 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide

4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide (PubChem CID 118705883) has the molecular formula C29H31F3N2O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
PubChem CID118705883
Molecular FormulaC29H31F3N2O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(OC3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H31F3N2O3/c1-34-16-13-25(14-17-34)37-26-11-6-20(12-15-33-28(35)21-7-9-24(36-2)10-8-21)27(19-26)22-4-3-5-23(18-22)29(30,31)32/h3-11,18-19,25H,12-17H2,1-2H3,(H,33,35)
InChIKeyKSFWEWLFHCUAKP-UHFFFAOYSA-N
XLogP5.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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5-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide (CID 118705883) is 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide is COc1ccc(C(=O)NCCc2ccc(OC3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The InChIKey is KSFWEWLFHCUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O3/c1-34-16-13-25(14-17-34)37-26-11-6-20(12-15-33-28(35)21-7-9-24(36-2)10-8-21)27(19-26)22-4-3-5-23(18-22)29(30,31)32/h3-11,18-19,25H,12-17H2,1-2H3,(H,33,35).
What are the key properties of 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide has a molecular weight of 512.57 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 118705883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).