[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H14ClF3N2O3 — CID 4856934

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)nc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H14ClF3N2O3/c1-9-5-12(10(2)22(9)8-16(18,19)20)13(23)7-25-15(24)11-3-4-14(17)21-6-11/h3-6H,7-8H2,1-2H3
InChIKeyHNSDAGOYHHFZNX-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.76
Rot. Bonds5

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 4856934) has the molecular formula C16H14ClF3N2O3 and a molecular weight of 374.75 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID4856934
Molecular FormulaC16H14ClF3N2O3
Molecular Weight374.75 g/mol
Exact Mass374.06
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Cl)nc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H14ClF3N2O3/c1-9-5-12(10(2)22(9)8-16(18,19)20)13(23)7-25-15(24)11-3-4-14(17)21-6-11/h3-6H,7-8H2,1-2H3
InChIKeyHNSDAGOYHHFZNX-UHFFFAOYSA-N
XLogP3.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 4856934) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc(Cl)nc2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is HNSDAGOYHHFZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3/c1-9-5-12(10(2)22(9)8-16(18,19)20)13(23)7-25-15(24)11-3-4-14(17)21-6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 374.75 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 4856934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).