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

C34H35F3N4O3 — CID 59728931

IUPACN-[4-(4-aminopiperazin-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(N2CCN(N)CC2)cc1
InChIInChI=1S/C34H35F3N4O3/c1-23-20-31(43-2)30(32(21-23)44-3)22-41(27-14-12-26(13-15-27)39-16-18-40(38)19-17-39)33(42)29-7-5-4-6-28(29)24-8-10-25(11-9-24)34(35,36)37/h4-15,20-21H,16-19,22,38H2,1-3H3
InChIKeySOOXEWNNOSLOQV-UHFFFAOYSA-N
MW604.67 g/mol
LogP6.54
Rot. Bonds8

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

N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 59728931) has the molecular formula C34H35F3N4O3 and a molecular weight of 604.67 g/mol. Its IUPAC name is N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID59728931
Molecular FormulaC34H35F3N4O3
Molecular Weight604.67 g/mol
Exact Mass604.27
IUPAC NameN-[4-(4-aminopiperazin-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(N2CCN(N)CC2)cc1
InChIInChI=1S/C34H35F3N4O3/c1-23-20-31(43-2)30(32(21-23)44-3)22-41(27-14-12-26(13-15-27)39-16-18-40(38)19-17-39)33(42)29-7-5-4-6-28(29)24-8-10-25(11-9-24)34(35,36)37/h4-15,20-21H,16-19,22,38H2,1-3H3
InChIKeySOOXEWNNOSLOQV-UHFFFAOYSA-N
XLogP6.54
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 59728931) is N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-(4-aminopiperazin-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(N2CCN(N)CC2)cc1.
What is the InChIKey of N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SOOXEWNNOSLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O3/c1-23-20-31(43-2)30(32(21-23)44-3)22-41(27-14-12-26(13-15-27)39-16-18-40(38)19-17-39)33(42)29-7-5-4-6-28(29)24-8-10-25(11-9-24)34(35,36)37/h4-15,20-21H,16-19,22,38H2,1-3H3.
What are the key properties of N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 604.67 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59728931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).