N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C36H44F3N3O2 — CID 44532896

IUPACN-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C)ccc1C1CCN(CCN2CCC(CNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)CC1
InChIInChI=1S/C36H44F3N3O2/c1-3-44-34-24-26(2)4-13-33(34)30-16-20-42(21-17-30)23-22-41-18-14-27(15-19-41)25-40-35(43)31-7-5-28(6-8-31)29-9-11-32(12-10-29)36(37,38)39/h4-13,24,27,30H,3,14-23,25H2,1-2H3,(H,40,43)
InChIKeyVTMPSGUOIJHTDE-UHFFFAOYSA-N
MW607.76 g/mol
LogP7.40
Rot. Bonds10

About N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532896) has the molecular formula C36H44F3N3O2 and a molecular weight of 607.76 g/mol. Its IUPAC name is N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532896
Molecular FormulaC36H44F3N3O2
Molecular Weight607.76 g/mol
Exact Mass607.34
IUPAC NameN-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C)ccc1C1CCN(CCN2CCC(CNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)CC1
InChIInChI=1S/C36H44F3N3O2/c1-3-44-34-24-26(2)4-13-33(34)30-16-20-42(21-17-30)23-22-41-18-14-27(15-19-41)25-40-35(43)31-7-5-28(6-8-31)29-9-11-32(12-10-29)36(37,38)39/h4-13,24,27,30H,3,14-23,25H2,1-2H3,(H,40,43)
InChIKeyVTMPSGUOIJHTDE-UHFFFAOYSA-N
XLogP7.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532896) is N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CCOc1cc(C)ccc1C1CCN(CCN2CCC(CNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)CC1.
What is the InChIKey of N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VTMPSGUOIJHTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N3O2/c1-3-44-34-24-26(2)4-13-33(34)30-16-20-42(21-17-30)23-22-41-18-14-27(15-19-41)25-40-35(43)31-7-5-28(6-8-31)29-9-11-32(12-10-29)36(37,38)39/h4-13,24,27,30H,3,14-23,25H2,1-2H3,(H,40,43).
What are the key properties of N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 607.76 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).