[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate

C20H19ClF3N3O4 — CID 31710302

IUPAC[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O4/c1-30-16-5-3-2-4-14(16)19(29)31-12-17(28)26-6-8-27(9-7-26)18-15(21)10-13(11-25-18)20(22,23)24/h2-5,10-11H,6-9,12H2,1H3
InChIKeyDARHTWHYWQZNOD-UHFFFAOYSA-N
MW457.84 g/mol
LogP3.27
Rot. Bonds5

About [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate (PubChem CID 31710302) has the molecular formula C20H19ClF3N3O4 and a molecular weight of 457.84 g/mol. Its IUPAC name is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
PubChem CID31710302
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.84 g/mol
Exact Mass457.10
IUPAC Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O4/c1-30-16-5-3-2-4-14(16)19(29)31-12-17(28)26-6-8-27(9-7-26)18-15(21)10-13(11-25-18)20(22,23)24/h2-5,10-11H,6-9,12H2,1H3
InChIKeyDARHTWHYWQZNOD-UHFFFAOYSA-N
XLogP3.27
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate with MolForge

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Related Compounds

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide
CID 17476375
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylacetate
CID 55319526
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 34255431
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326165
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 46652261
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 31710438
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33353394
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 46795321
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319097
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27968751
2-(2-acetylanilino)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 37480568

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate (CID 31710302) is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is DARHTWHYWQZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O4/c1-30-16-5-3-2-4-14(16)19(29)31-12-17(28)26-6-8-27(9-7-26)18-15(21)10-13(11-25-18)20(22,23)24/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate?
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 457.84 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 31710302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).