(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate

C22H25F3N2O5 — CID 6735891

IUPAC(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1cc(OC)c(CN2CCN(C(=O)OCc3c(F)ccc(F)c3F)CC2)c(OC)c1
InChIInChI=1S/C22H25F3N2O5/c1-29-14-10-19(30-2)15(20(11-14)31-3)12-26-6-8-27(9-7-26)22(28)32-13-16-17(23)4-5-18(24)21(16)25/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyJRKOUFXHVCCHBQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.58
Rot. Bonds7

About (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate

(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6735891) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID6735891
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1cc(OC)c(CN2CCN(C(=O)OCc3c(F)ccc(F)c3F)CC2)c(OC)c1
InChIInChI=1S/C22H25F3N2O5/c1-29-14-10-19(30-2)15(20(11-14)31-3)12-26-6-8-27(9-7-26)22(28)32-13-16-17(23)4-5-18(24)21(16)25/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyJRKOUFXHVCCHBQ-UHFFFAOYSA-N
XLogP3.58
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethoxyphenyl)methyl 1,4-diazepane-1-carboxylate
CID 91448693
1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 77082977
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 107876878
(4-methylphenyl)methyl 4-[(2-methoxynaphthalen-1-yl)methyl]piperazine-1-carboxylate
CID 6733025
2-(2,4-dimethoxyphenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114132
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110399002
[2-(difluoromethoxy)phenyl]methyl 4-[(2-methoxynaphthalen-1-yl)methyl]piperazine-1-carboxylate
CID 6711009
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
(2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 46884235
[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl carbamate
CID 174983965

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate (CID 6735891) is (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate is COc1cc(OC)c(CN2CCN(C(=O)OCc3c(F)ccc(F)c3F)CC2)c(OC)c1.
What is the InChIKey of (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is JRKOUFXHVCCHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5/c1-29-14-10-19(30-2)15(20(11-14)31-3)12-26-6-8-27(9-7-26)22(28)32-13-16-17(23)4-5-18(24)21(16)25/h4-5,10-11H,6-9,12-13H2,1-3H3.
What are the key properties of (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate?
(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 454.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6735891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).