[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate

C14H13ClF3N3O4 — CID 71887860

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate
SMILESO=C1CCC(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)CN1
InChIInChI=1S/C14H13ClF3N3O4/c15-9-3-8(14(16,17)18)5-20-12(9)21-11(23)6-25-13(24)7-1-2-10(22)19-4-7/h3,5,7H,1-2,4,6H2,(H,19,22)(H,20,21,23)
InChIKeyCJOMEKYDHNLYBN-UHFFFAOYSA-N
MW379.72 g/mol
LogP1.76
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate (PubChem CID 71887860) has the molecular formula C14H13ClF3N3O4 and a molecular weight of 379.72 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate
PubChem CID71887860
Molecular FormulaC14H13ClF3N3O4
Molecular Weight379.72 g/mol
Exact Mass379.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate
SMILESO=C1CCC(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)CN1
InChIInChI=1S/C14H13ClF3N3O4/c15-9-3-8(14(16,17)18)5-20-12(9)21-11(23)6-25-13(24)7-1-2-10(22)19-4-7/h3,5,7H,1-2,4,6H2,(H,19,22)(H,20,21,23)
InChIKeyCJOMEKYDHNLYBN-UHFFFAOYSA-N
XLogP1.76
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate (CID 71887860) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate is O=C1CCC(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)CN1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate?
The InChIKey is CJOMEKYDHNLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O4/c15-9-3-8(14(16,17)18)5-20-12(9)21-11(23)6-25-13(24)7-1-2-10(22)19-4-7/h3,5,7H,1-2,4,6H2,(H,19,22)(H,20,21,23).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate has a molecular weight of 379.72 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 71887860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).