[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C19H17ClF4N2O3 — CID 17335532

IUPAC[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1
InChIInChI=1S/C19H17ClF4N2O3/c1-28-11-7-10(8-12(9-11)29-2)19(27)26-5-3-25(4-6-26)18-16(23)14(21)13(20)15(22)17(18)24/h7-9H,3-6H2,1-2H3
InChIKeyHQSAUZNIFSZTJR-UHFFFAOYSA-N
MW432.80 g/mol
LogP3.88
Rot. Bonds4

About [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 17335532) has the molecular formula C19H17ClF4N2O3 and a molecular weight of 432.80 g/mol. Its IUPAC name is [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID17335532
Molecular FormulaC19H17ClF4N2O3
Molecular Weight432.80 g/mol
Exact Mass432.09
IUPAC Name[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1
InChIInChI=1S/C19H17ClF4N2O3/c1-28-11-7-10(8-12(9-11)29-2)19(27)26-5-3-25(4-6-26)18-16(23)14(21)13(20)15(22)17(18)24/h7-9H,3-6H2,1-2H3
InChIKeyHQSAUZNIFSZTJR-UHFFFAOYSA-N
XLogP3.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.80
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341
[4-(2,4-difluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113079869
[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 110357981
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416
(3,5-dimethoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152981
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 7292437
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
2-amino-5-[4-(3,5-dimethoxyphenyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
CID 11625164
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975160
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 17335532) is [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1.
What is the InChIKey of [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is HQSAUZNIFSZTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O3/c1-28-11-7-10(8-12(9-11)29-2)19(27)26-5-3-25(4-6-26)18-16(23)14(21)13(20)15(22)17(18)24/h7-9H,3-6H2,1-2H3.
What are the key properties of [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 432.80 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 17335532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).