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

C35H36F3N3O3 — CID 20773966

IUPACN-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C)cc(OC)c1CN(C(=O)c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C35H36F3N3O3/c1-23-5-14-29(30(19-23)25-6-8-26(9-7-25)35(36,37)38)34(42)41(22-31-32(43-3)20-24(2)21-33(31)44-4)28-12-10-27(11-13-28)40-17-15-39-16-18-40/h5-14,19-21,39H,15-18,22H2,1-4H3
InChIKeyPUWRSTPEXAZXCZ-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.26
Rot. Bonds8

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

N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20773966) has the molecular formula C35H36F3N3O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20773966
Molecular FormulaC35H36F3N3O3
Molecular Weight603.69 g/mol
Exact Mass603.27
IUPAC NameN-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C)cc(OC)c1CN(C(=O)c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C35H36F3N3O3/c1-23-5-14-29(30(19-23)25-6-8-26(9-7-25)35(36,37)38)34(42)41(22-31-32(43-3)20-24(2)21-33(31)44-4)28-12-10-27(11-13-28)40-17-15-39-16-18-40/h5-14,19-21,39H,15-18,22H2,1-4H3
InChIKeyPUWRSTPEXAZXCZ-UHFFFAOYSA-N
XLogP7.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.26
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-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20773966) is N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide is COc1cc(C)cc(OC)c1CN(C(=O)c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PUWRSTPEXAZXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O3/c1-23-5-14-29(30(19-23)25-6-8-26(9-7-25)35(36,37)38)34(42)41(22-31-32(43-3)20-24(2)21-33(31)44-4)28-12-10-27(11-13-28)40-17-15-39-16-18-40/h5-14,19-21,39H,15-18,22H2,1-4H3.
What are the key properties of N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 603.69 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20773966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).