N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C41H40F3N3O3 — CID 20774001

IUPACN-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C)cc(OC)c1CN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1
InChIInChI=1S/C41H40F3N3O3/c1-28-25-38(49-2)37(39(26-28)50-3)27-47(40(48)36-12-8-7-11-35(36)29-13-15-30(16-14-29)41(42,43)44)34-19-17-33(18-20-34)46-23-21-32(22-24-46)45-31-9-5-4-6-10-31/h4-20,25-26,32,45H,21-24,27H2,1-3H3
InChIKeyXNZJVZLILJNZNW-UHFFFAOYSA-N
MW679.78 g/mol
LogP9.63
Rot. Bonds10

About N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20774001) has the molecular formula C41H40F3N3O3 and a molecular weight of 679.78 g/mol. Its IUPAC name is N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20774001
Molecular FormulaC41H40F3N3O3
Molecular Weight679.78 g/mol
Exact Mass679.30
IUPAC NameN-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C)cc(OC)c1CN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1
InChIInChI=1S/C41H40F3N3O3/c1-28-25-38(49-2)37(39(26-28)50-3)27-47(40(48)36-12-8-7-11-35(36)29-13-15-30(16-14-29)41(42,43)44)34-19-17-33(18-20-34)46-23-21-32(22-24-46)45-31-9-5-4-6-10-31/h4-20,25-26,32,45H,21-24,27H2,1-3H3
InChIKeyXNZJVZLILJNZNW-UHFFFAOYSA-N
XLogP9.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20774001) is N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is COc1cc(C)cc(OC)c1CN(C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XNZJVZLILJNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N3O3/c1-28-25-38(49-2)37(39(26-28)50-3)27-47(40(48)36-12-8-7-11-35(36)29-13-15-30(16-14-29)41(42,43)44)34-19-17-33(18-20-34)46-23-21-32(22-24-46)45-31-9-5-4-6-10-31/h4-20,25-26,32,45H,21-24,27H2,1-3H3.
What are the key properties of N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 679.78 g/mol, XLogP of 9.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20774001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).