(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C21H24F2N2O4 — CID 9069694

IUPAC(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1OC
InChIInChI=1S/C21H24F2N2O4/c1-27-18-7-5-15(19(28-2)20(18)29-3)13-24-8-10-25(11-9-24)21(26)14-4-6-16(22)17(23)12-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyPTIULKACSWLDGN-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.95
Rot. Bonds6

About (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 9069694) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID9069694
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Name(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1OC
InChIInChI=1S/C21H24F2N2O4/c1-27-18-7-5-15(19(28-2)20(18)29-3)13-24-8-10-25(11-9-24)21(26)14-4-6-16(22)17(23)12-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyPTIULKACSWLDGN-UHFFFAOYSA-N
XLogP2.95
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55740839
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232
[4-(diethylaminomethyl)phenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55650413
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
(2-methylfuran-3-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46655883
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 9069694) is (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1OC.
What is the InChIKey of (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is PTIULKACSWLDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-27-18-7-5-15(19(28-2)20(18)29-3)13-24-8-10-25(11-9-24)21(26)14-4-6-16(22)17(23)12-14/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 406.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 9069694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).