N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide

C32H37F3N2O2 — CID 44532594

IUPACN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C32H37F3N2O2/c1-3-39-30-21-23(2)9-14-29(30)25-15-19-37(20-16-25)18-5-4-17-36-31(38)27-8-6-7-26(22-27)24-10-12-28(13-11-24)32(33,34)35/h6-14,21-22,25H,3-5,15-20H2,1-2H3,(H,36,38)
InChIKeyKFKJXQYCHOENDR-UHFFFAOYSA-N
MW538.65 g/mol
LogP7.47
Rot. Bonds10

About N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532594) has the molecular formula C32H37F3N2O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532594
Molecular FormulaC32H37F3N2O2
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C32H37F3N2O2/c1-3-39-30-21-23(2)9-14-29(30)25-15-19-37(20-16-25)18-5-4-17-36-31(38)27-8-6-7-26(22-27)24-10-12-28(13-11-24)32(33,34)35/h6-14,21-22,25H,3-5,15-20H2,1-2H3,(H,36,38)
InChIKeyKFKJXQYCHOENDR-UHFFFAOYSA-N
XLogP7.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide (CID 44532594) is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide is CCOc1cc(C)ccc1C1CCN(CCCCNC(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KFKJXQYCHOENDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O2/c1-3-39-30-21-23(2)9-14-29(30)25-15-19-37(20-16-25)18-5-4-17-36-31(38)27-8-6-7-26(22-27)24-10-12-28(13-11-24)32(33,34)35/h6-14,21-22,25H,3-5,15-20H2,1-2H3,(H,36,38).
What are the key properties of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).