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

C35H36F3N3O3 — CID 20774000

IUPACN-[4-(4-aminopiperidin-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(N)CC2)cc1
InChIInChI=1S/C35H36F3N3O3/c1-23-20-32(43-2)31(33(21-23)44-3)22-41(28-14-12-27(13-15-28)40-18-16-26(39)17-19-40)34(42)30-7-5-4-6-29(30)24-8-10-25(11-9-24)35(36,37)38/h4-15,20-21,26H,16-19,22,39H2,1-3H3
InChIKeyLEJGCSBAZBIBCG-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.47
Rot. Bonds8

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

N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20774000) has the molecular formula C35H36F3N3O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20774000
Molecular FormulaC35H36F3N3O3
Molecular Weight603.69 g/mol
Exact Mass603.27
IUPAC NameN-[4-(4-aminopiperidin-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(N)CC2)cc1
InChIInChI=1S/C35H36F3N3O3/c1-23-20-32(43-2)31(33(21-23)44-3)22-41(28-14-12-27(13-15-28)40-18-16-26(39)17-19-40)34(42)30-7-5-4-6-29(30)24-8-10-25(11-9-24)35(36,37)38/h4-15,20-21,26H,16-19,22,39H2,1-3H3
InChIKeyLEJGCSBAZBIBCG-UHFFFAOYSA-N
XLogP7.47
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.47
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-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20774000) is N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-(4-aminopiperidin-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(N)CC2)cc1.
What is the InChIKey of N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LEJGCSBAZBIBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O3/c1-23-20-32(43-2)31(33(21-23)44-3)22-41(28-14-12-27(13-15-28)40-18-16-26(39)17-19-40)34(42)30-7-5-4-6-29(30)24-8-10-25(11-9-24)35(36,37)38/h4-15,20-21,26H,16-19,22,39H2,1-3H3.
What are the key properties of N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 603.69 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20774000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).