1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione

C12H9ClF3N3O2 — CID 177168177

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione
SMILESCCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C12H9ClF3N3O2/c1-2-6-5-9(20)19(11(6)21)18-8-4-3-7(10(13)17-8)12(14,15)16/h3-5H,2H2,1H3,(H,17,18)
InChIKeyYPHPDKIAUCMEAF-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.79
Rot. Bonds3

About 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione (PubChem CID 177168177) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione
PubChem CID177168177
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione
SMILESCCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C12H9ClF3N3O2/c1-2-6-5-9(20)19(11(6)21)18-8-4-3-7(10(13)17-8)12(14,15)16/h3-5H,2H2,1H3,(H,17,18)
InChIKeyYPHPDKIAUCMEAF-UHFFFAOYSA-N
XLogP2.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione (CID 177168177) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione is CCC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione?
The InChIKey is YPHPDKIAUCMEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-2-6-5-9(20)19(11(6)21)18-8-4-3-7(10(13)17-8)12(14,15)16/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione has a molecular weight of 319.67 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione is sourced from PubChem (CID 177168177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).