4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide

C25H31Cl2N3O — CID 44560240

IUPAC4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide
SMILESO=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31Cl2N3O/c26-21-12-10-20(11-13-21)24(22-8-4-5-9-23(22)27)29-14-16-30(17-15-29)25(31)28-18-19-6-2-1-3-7-19/h4-5,8-13,19,24H,1-3,6-7,14-18H2,(H,28,31)
InChIKeyYSHKWODZAMEKHX-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.99
Rot. Bonds5

About 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide

4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide (PubChem CID 44560240) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide
PubChem CID44560240
Molecular FormulaC25H31Cl2N3O
Molecular Weight460.45 g/mol
Exact Mass459.18
IUPAC Name4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide
SMILESO=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIInChI=1S/C25H31Cl2N3O/c26-21-12-10-20(11-13-21)24(22-8-4-5-9-23(22)27)29-14-16-30(17-15-29)25(31)28-18-19-6-2-1-3-7-19/h4-5,8-13,19,24H,1-3,6-7,14-18H2,(H,28,31)
InChIKeyYSHKWODZAMEKHX-UHFFFAOYSA-N
XLogP5.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide (CID 44560240) is 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide is O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
The InChIKey is YSHKWODZAMEKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O/c26-21-12-10-20(11-13-21)24(22-8-4-5-9-23(22)27)29-14-16-30(17-15-29)25(31)28-18-19-6-2-1-3-7-19/h4-5,8-13,19,24H,1-3,6-7,14-18H2,(H,28,31).
What are the key properties of 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide?
4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-N-(cyclohexylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 44560240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).