4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide

C18H17Cl2F2N3O — CID 2957495

IUPAC4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H17Cl2F2N3O/c19-14-3-1-12(9-15(14)20)11-24-5-7-25(8-6-24)18(26)23-17-4-2-13(21)10-16(17)22/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyLMGYNXHMIIRACI-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.62
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide

4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide (PubChem CID 2957495) has the molecular formula C18H17Cl2F2N3O and a molecular weight of 400.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
PubChem CID2957495
Molecular FormulaC18H17Cl2F2N3O
Molecular Weight400.26 g/mol
Exact Mass399.07
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H17Cl2F2N3O/c19-14-3-1-12(9-15(14)20)11-24-5-7-25(8-6-24)18(26)23-17-4-2-13(21)10-16(17)22/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyLMGYNXHMIIRACI-UHFFFAOYSA-N
XLogP4.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide (CID 2957495) is 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is LMGYNXHMIIRACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N3O/c19-14-3-1-12(9-15(14)20)11-24-5-7-25(8-6-24)18(26)23-17-4-2-13(21)10-16(17)22/h1-4,9-10H,5-8,11H2,(H,23,26).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 400.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 2957495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).