N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide

C26H31F3N2O2 — CID 18679397

IUPACN,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CCC(F)=C(F)F)C2)cc1
InChIInChI=1S/C26H31F3N2O2/c1-3-31(4-2)25(33)19-9-11-20(12-10-19)26(21-7-5-8-22(32)17-21)14-6-15-30(18-26)16-13-23(27)24(28)29/h5,7-12,17,32H,3-4,6,13-16,18H2,1-2H3
InChIKeyWTOCHNROVITFOW-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.72
Rot. Bonds8

About N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide

N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide (PubChem CID 18679397) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide
PubChem CID18679397
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC NameN,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CCC(F)=C(F)F)C2)cc1
InChIInChI=1S/C26H31F3N2O2/c1-3-31(4-2)25(33)19-9-11-20(12-10-19)26(21-7-5-8-22(32)17-21)14-6-15-30(18-26)16-13-23(27)24(28)29/h5,7-12,17,32H,3-4,6,13-16,18H2,1-2H3
InChIKeyWTOCHNROVITFOW-UHFFFAOYSA-N
XLogP5.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide (CID 18679397) is N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide is CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CCC(F)=C(F)F)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide?
The InChIKey is WTOCHNROVITFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-3-31(4-2)25(33)19-9-11-20(12-10-19)26(21-7-5-8-22(32)17-21)14-6-15-30(18-26)16-13-23(27)24(28)29/h5,7-12,17,32H,3-4,6,13-16,18H2,1-2H3.
What are the key properties of N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide?
N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide has a molecular weight of 460.54 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(3-hydroxyphenyl)-1-(3,4,4-trifluorobut-3-enyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 18679397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).