1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione

C19H21ClF3N3O3 — CID 25104349

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(CCC(=O)CC(C)(C)C)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C19H21ClF3N3O3/c1-10-12(6-5-11(27)9-18(2,3)4)17(29)26(16(10)28)25-14-8-7-13(15(20)24-14)19(21,22)23/h7-8H,5-6,9H2,1-4H3,(H,24,25)
InChIKeyYKBBTFJXZGXYTA-UHFFFAOYSA-N
MW431.84 g/mol
LogP4.55
Rot. Bonds6

About 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione (PubChem CID 25104349) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione
PubChem CID25104349
Molecular FormulaC19H21ClF3N3O3
Molecular Weight431.84 g/mol
Exact Mass431.12
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(CCC(=O)CC(C)(C)C)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C19H21ClF3N3O3/c1-10-12(6-5-11(27)9-18(2,3)4)17(29)26(16(10)28)25-14-8-7-13(15(20)24-14)19(21,22)23/h7-8H,5-6,9H2,1-4H3,(H,24,25)
InChIKeyYKBBTFJXZGXYTA-UHFFFAOYSA-N
XLogP4.55
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione (CID 25104349) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione is CC1=C(CCC(=O)CC(C)(C)C)C(=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-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione?
The InChIKey is YKBBTFJXZGXYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O3/c1-10-12(6-5-11(27)9-18(2,3)4)17(29)26(16(10)28)25-14-8-7-13(15(20)24-14)19(21,22)23/h7-8H,5-6,9H2,1-4H3,(H,24,25).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione has a molecular weight of 431.84 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 25104349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).