[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C18H15Cl2F3N4O3 — CID 34255431

IUPAC[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)nc1
InChIInChI=1S/C18H15Cl2F3N4O3/c19-13-7-12(18(21,22)23)9-25-16(13)27-5-3-26(4-6-27)15(28)10-30-17(29)11-1-2-14(20)24-8-11/h1-2,7-9H,3-6,10H2
InChIKeyJYTOWMDLKUNCIS-UHFFFAOYSA-N
MW463.24 g/mol
LogP3.31
Rot. Bonds4

About [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 34255431) has the molecular formula C18H15Cl2F3N4O3 and a molecular weight of 463.24 g/mol. Its IUPAC name is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID34255431
Molecular FormulaC18H15Cl2F3N4O3
Molecular Weight463.24 g/mol
Exact Mass462.05
IUPAC Name[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)nc1
InChIInChI=1S/C18H15Cl2F3N4O3/c19-13-7-12(18(21,22)23)9-25-16(13)27-5-3-26(4-6-27)15(28)10-30-17(29)11-1-2-14(20)24-8-11/h1-2,7-9H,3-6,10H2
InChIKeyJYTOWMDLKUNCIS-UHFFFAOYSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methoxybenzoate
CID 31710302
[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] 2-phenylsulfanylacetate
CID 55326165
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319097
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33353394
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[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] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 31710438
4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55733737
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27968751
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 34255431) is [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)nc1.
What is the InChIKey of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is JYTOWMDLKUNCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O3/c19-13-7-12(18(21,22)23)9-25-16(13)27-5-3-26(4-6-27)15(28)10-30-17(29)11-1-2-14(20)24-8-11/h1-2,7-9H,3-6,10H2.
What are the key properties of [2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 463.24 g/mol, XLogP of 3.31, 4 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 34255431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).