2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide

C18H18ClF2N3O — CID 17419499

IUPAC2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccccc2NC(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF2N3O/c1-23-6-8-24(9-7-23)17-5-3-2-4-16(17)22-18(25)12-10-14(20)15(21)11-13(12)19/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyCKCJCUHRYMUNAD-UHFFFAOYSA-N
MW365.81 g/mol
LogP3.62
Rot. Bonds3

About 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide

2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 17419499) has the molecular formula C18H18ClF2N3O and a molecular weight of 365.81 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID17419499
Molecular FormulaC18H18ClF2N3O
Molecular Weight365.81 g/mol
Exact Mass365.11
IUPAC Name2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccccc2NC(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF2N3O/c1-23-6-8-24(9-7-23)17-5-3-2-4-16(17)22-18(25)12-10-14(20)15(21)11-13(12)19/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyCKCJCUHRYMUNAD-UHFFFAOYSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 17419499) is 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide is CN1CCN(c2ccccc2NC(=O)c2cc(F)c(F)cc2Cl)CC1.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is CKCJCUHRYMUNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O/c1-23-6-8-24(9-7-23)17-5-3-2-4-16(17)22-18(25)12-10-14(20)15(21)11-13(12)19/h2-5,10-11H,6-9H2,1H3,(H,22,25).
What are the key properties of 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide?
2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 365.81 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 17419499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).