N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane

C30H33Cl2F3N4O — CID 145265375

IUPACN-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C(F)(F)F.[H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NC(C)=O)N1CCNCC1
InChIInChI=1S/C26H26Cl2N4O.C4H7F3/c1-17(33)31-24-11-6-20(16-23(24)26(29)32-14-12-30-13-15-32)25(18-2-7-21(27)8-3-18)19-4-9-22(28)10-5-19;1-3(2)4(5,6)7/h2-11,16,25,29-30H,12-15H2,1H3,(H,31,33);3H,1-2H3/b29-26-;
InChIKeyJZMHYHPEAFSINY-DJUUNRNFSA-N
MW593.52 g/mol
LogP7.57
Rot. Bonds5

About N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane

N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane (PubChem CID 145265375) has the molecular formula C30H33Cl2F3N4O and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane.

Molecular Properties

Compound NameN-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane
PubChem CID145265375
Molecular FormulaC30H33Cl2F3N4O
Molecular Weight593.52 g/mol
Exact Mass592.20
IUPAC NameN-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C(F)(F)F.[H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NC(C)=O)N1CCNCC1
InChIInChI=1S/C26H26Cl2N4O.C4H7F3/c1-17(33)31-24-11-6-20(16-23(24)26(29)32-14-12-30-13-15-32)25(18-2-7-21(27)8-3-18)19-4-9-22(28)10-5-19;1-3(2)4(5,6)7/h2-11,16,25,29-30H,12-15H2,1H3,(H,31,33);3H,1-2H3/b29-26-;
InChIKeyJZMHYHPEAFSINY-DJUUNRNFSA-N
XLogP7.57
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane?
The IUPAC name of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane (CID 145265375) is N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane.
What is the SMILES notation for N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane?
The canonical SMILES for N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane is CC(C)C(F)(F)F.[H]/N=C(/c1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1NC(C)=O)N1CCNCC1.
What is the InChIKey of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane?
The InChIKey is JZMHYHPEAFSINY-DJUUNRNFSA-N. The full InChI is InChI=1S/C26H26Cl2N4O.C4H7F3/c1-17(33)31-24-11-6-20(16-23(24)26(29)32-14-12-30-13-15-32)25(18-2-7-21(27)8-3-18)19-4-9-22(28)10-5-19;1-3(2)4(5,6)7/h2-11,16,25,29-30H,12-15H2,1H3,(H,31,33);3H,1-2H3/b29-26-;.
What are the key properties of N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane?
N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane has a molecular weight of 593.52 g/mol, XLogP of 7.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(4-chlorophenyl)methyl]-2-(piperazine-1-carboximidoyl)phenyl]acetamide;1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 145265375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).