4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide

C18H18ClF2N3O — CID 1102247

IUPAC4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(F)c(F)cc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18ClF2N3O/c19-14-10-15(20)16(21)11-17(14)22-18(25)24-8-6-23(7-9-24)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,22,25)
InChIKeyGVFCESGZTADECV-UHFFFAOYSA-N
MW365.81 g/mol
LogP3.97
Rot. Bonds3

About 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide

4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide (PubChem CID 1102247) has the molecular formula C18H18ClF2N3O and a molecular weight of 365.81 g/mol. Its IUPAC name is 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide
PubChem CID1102247
Molecular FormulaC18H18ClF2N3O
Molecular Weight365.81 g/mol
Exact Mass365.11
IUPAC Name4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(F)c(F)cc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18ClF2N3O/c19-14-10-15(20)16(21)11-17(14)22-18(25)24-8-6-23(7-9-24)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,22,25)
InChIKeyGVFCESGZTADECV-UHFFFAOYSA-N
XLogP3.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide (CID 1102247) is 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide is O=C(Nc1cc(F)c(F)cc1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is GVFCESGZTADECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O/c19-14-10-15(20)16(21)11-17(14)22-18(25)24-8-6-23(7-9-24)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,22,25).
What are the key properties of 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide?
4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 365.81 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-chloro-4,5-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 1102247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).