N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide

C17H14ClF2N3O2 — CID 154774030

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3c(F)cccc3F)cc2Cl)CCN1
InChIInChI=1S/C17H14ClF2N3O2/c18-11-8-10(4-5-14(11)23-7-6-21-15(24)9-23)22-17(25)16-12(19)2-1-3-13(16)20/h1-5,8H,6-7,9H2,(H,21,24)(H,22,25)
InChIKeyWGYFYHZZAOWKNU-UHFFFAOYSA-N
MW365.77 g/mol
LogP2.81
Rot. Bonds3

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide (PubChem CID 154774030) has the molecular formula C17H14ClF2N3O2 and a molecular weight of 365.77 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
PubChem CID154774030
Molecular FormulaC17H14ClF2N3O2
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3c(F)cccc3F)cc2Cl)CCN1
InChIInChI=1S/C17H14ClF2N3O2/c18-11-8-10(4-5-14(11)23-7-6-21-15(24)9-23)22-17(25)16-12(19)2-1-3-13(16)20/h1-5,8H,6-7,9H2,(H,21,24)(H,22,25)
InChIKeyWGYFYHZZAOWKNU-UHFFFAOYSA-N
XLogP2.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55763363
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 55663147
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78883751
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46467787
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55661892
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide (CID 154774030) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide is O=C1CN(c2ccc(NC(=O)c3c(F)cccc3F)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide?
The InChIKey is WGYFYHZZAOWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O2/c18-11-8-10(4-5-14(11)23-7-6-21-15(24)9-23)22-17(25)16-12(19)2-1-3-13(16)20/h1-5,8H,6-7,9H2,(H,21,24)(H,22,25).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide has a molecular weight of 365.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 154774030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).