[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C20H19ClF2N2O4 — CID 34477784

IUPAC[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1OC
InChIInChI=1S/C20H19ClF2N2O4/c1-28-17-4-3-12(9-18(17)29-2)19(26)24-5-7-25(8-6-24)20(27)13-10-15(22)16(23)11-14(13)21/h3-4,9-11H,5-8H2,1-2H3
InChIKeyHENDFCNJZPNOOG-UHFFFAOYSA-N
MW424.83 g/mol
LogP3.23
Rot. Bonds4

About [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 34477784) has the molecular formula C20H19ClF2N2O4 and a molecular weight of 424.83 g/mol. Its IUPAC name is [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID34477784
Molecular FormulaC20H19ClF2N2O4
Molecular Weight424.83 g/mol
Exact Mass424.10
IUPAC Name[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1OC
InChIInChI=1S/C20H19ClF2N2O4/c1-28-17-4-3-12(9-18(17)29-2)19(26)24-5-7-25(8-6-24)20(27)13-10-15(22)16(23)11-14(13)21/h3-4,9-11H,5-8H2,1-2H3
InChIKeyHENDFCNJZPNOOG-UHFFFAOYSA-N
XLogP3.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 110802816
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 34477784) is [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1OC.
What is the InChIKey of [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is HENDFCNJZPNOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4/c1-28-17-4-3-12(9-18(17)29-2)19(26)24-5-7-25(8-6-24)20(27)13-10-15(22)16(23)11-14(13)21/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 424.83 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 34477784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).