[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C19H18ClF3N4O3 — CID 24818078

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cn1
InChIInChI=1S/C19H18ClF3N4O3/c20-14-2-3-15(24-10-14)26-17(28)11-30-18(29)12-5-7-27(8-6-12)16-4-1-13(9-25-16)19(21,22)23/h1-4,9-10,12H,5-8,11H2,(H,24,26,28)
InChIKeyPSHFLRJOJHWULG-UHFFFAOYSA-N
MW442.83 g/mol
LogP3.55
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 24818078) has the molecular formula C19H18ClF3N4O3 and a molecular weight of 442.83 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID24818078
Molecular FormulaC19H18ClF3N4O3
Molecular Weight442.83 g/mol
Exact Mass442.10
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cn1
InChIInChI=1S/C19H18ClF3N4O3/c20-14-2-3-15(24-10-14)26-17(28)11-30-18(29)12-5-7-27(8-6-12)16-4-1-13(9-25-16)19(21,22)23/h1-4,9-10,12H,5-8,11H2,(H,24,26,28)
InChIKeyPSHFLRJOJHWULG-UHFFFAOYSA-N
XLogP3.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 24818078) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is PSHFLRJOJHWULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3/c20-14-2-3-15(24-10-14)26-17(28)11-30-18(29)12-5-7-27(8-6-12)16-4-1-13(9-25-16)19(21,22)23/h1-4,9-10,12H,5-8,11H2,(H,24,26,28).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 442.83 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 24818078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).