1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide

C13H14ClF2N3O2 — CID 82772342

IUPAC1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H14ClF2N3O2/c1-17-12(20)11-6-18-2-3-19(11)13(21)7-4-10(16)8(14)5-9(7)15/h4-5,11,18H,2-3,6H2,1H3,(H,17,20)
InChIKeyOPIUGRCROSSGEL-UHFFFAOYSA-N
MW317.72 g/mol
LogP0.78
Rot. Bonds2

About 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide

1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide (PubChem CID 82772342) has the molecular formula C13H14ClF2N3O2 and a molecular weight of 317.72 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide
PubChem CID82772342
Molecular FormulaC13H14ClF2N3O2
Molecular Weight317.72 g/mol
Exact Mass317.07
IUPAC Name1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H14ClF2N3O2/c1-17-12(20)11-6-18-2-3-19(11)13(21)7-4-10(16)8(14)5-9(7)15/h4-5,11,18H,2-3,6H2,1H3,(H,17,20)
InChIKeyOPIUGRCROSSGEL-UHFFFAOYSA-N
XLogP0.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-fluorobenzoyl)-N-methylpiperazine-2-carboxamide
CID 81461747
(2S)-1-(4-fluorobenzoyl)-N-methylpiperazine-2-carboxamide
CID 124513939
1-(2,5-dibromothiophene-3-carbonyl)-N-methylpiperazine-2-carboxamide
CID 107963609
1-(3-bromo-4-chlorobenzoyl)-N-methylpiperazine-2-carboxamide
CID 107990506
1-(4-chloro-3-fluorobenzoyl)-N-ethylpiperazine-2-carboxamide
CID 107990513
1-(3,5-dibromobenzoyl)-N-methylpiperazine-2-carboxamide
CID 107973359
1-(3-hydroxy-2-methylbenzoyl)-N-methylpiperazine-2-carboxamide
CID 82830583
(2S)-1-[2-(4-fluorophenyl)acetyl]-N-methylpiperazine-2-carboxamide
CID 124513931
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
CID 115868973
1-(3-bromo-5-methylbenzoyl)-N-methylpiperazine-2-carboxamide
CID 115999662
1-acetyl-N-methylpiperazine-2-carboxamide;hydrochloride
CID 171688200
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide (CID 82772342) is 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide is CNC(=O)C1CNCCN1C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is OPIUGRCROSSGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O2/c1-17-12(20)11-6-18-2-3-19(11)13(21)7-4-10(16)8(14)5-9(7)15/h4-5,11,18H,2-3,6H2,1H3,(H,17,20).
What are the key properties of 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide?
1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 317.72 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorobenzoyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 82772342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).