[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone

C20H19ClF2N2O4 — CID 55586732

IUPAC[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClF2N2O4/c1-28-17-11-13(9-14(21)18(17)29-2)20(27)25-7-5-24(6-8-25)19(26)12-3-4-15(22)16(23)10-12/h3-4,9-11H,5-8H2,1-2H3
InChIKeySXHZPVYPJUOARQ-UHFFFAOYSA-N
MW424.83 g/mol
LogP3.23
Rot. Bonds4

About [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone

[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 55586732) has the molecular formula C20H19ClF2N2O4 and a molecular weight of 424.83 g/mol. Its IUPAC name is [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID55586732
Molecular FormulaC20H19ClF2N2O4
Molecular Weight424.83 g/mol
Exact Mass424.10
IUPAC Name[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc(Cl)c1OC
InChIInChI=1S/C20H19ClF2N2O4/c1-28-17-11-13(9-14(21)18(17)29-2)20(27)25-7-5-24(6-8-25)19(26)12-3-4-15(22)16(23)10-12/h3-4,9-11H,5-8H2,1-2H3
InChIKeySXHZPVYPJUOARQ-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

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Related Compounds

(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 34477784
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959678
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 31368126
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone (CID 55586732) is [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone is COc1cc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc(Cl)c1OC.
What is the InChIKey of [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is SXHZPVYPJUOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4/c1-28-17-11-13(9-14(21)18(17)29-2)20(27)25-7-5-24(6-8-25)19(26)12-3-4-15(22)16(23)10-12/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of [4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone?
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)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-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 55586732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).