4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide

C25H30Cl3N3O — CID 44560232

IUPAC4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H30Cl3N3O/c26-19-9-7-18(8-10-19)24(22-12-11-20(27)17-23(22)28)30-13-15-31(16-14-30)25(32)29-21-5-3-1-2-4-6-21/h7-12,17,21,24H,1-6,13-16H2,(H,29,32)
InChIKeyYTVMPMNEIJFXJB-UHFFFAOYSA-N
MW494.89 g/mol
LogP6.79
Rot. Bonds4

About 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide

4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide (PubChem CID 44560232) has the molecular formula C25H30Cl3N3O and a molecular weight of 494.89 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
PubChem CID44560232
Molecular FormulaC25H30Cl3N3O
Molecular Weight494.89 g/mol
Exact Mass493.15
IUPAC Name4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H30Cl3N3O/c26-19-9-7-18(8-10-19)24(22-12-11-20(27)17-23(22)28)30-13-15-31(16-14-30)25(32)29-21-5-3-1-2-4-6-21/h7-12,17,21,24H,1-6,13-16H2,(H,29,32)
InChIKeyYTVMPMNEIJFXJB-UHFFFAOYSA-N
XLogP6.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide (CID 44560232) is 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide is O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
The InChIKey is YTVMPMNEIJFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3N3O/c26-19-9-7-18(8-10-19)24(22-12-11-20(27)17-23(22)28)30-13-15-31(16-14-30)25(32)29-21-5-3-1-2-4-6-21/h7-12,17,21,24H,1-6,13-16H2,(H,29,32).
What are the key properties of 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide?
4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide has a molecular weight of 494.89 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide is sourced from PubChem (CID 44560232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).