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

C16H19ClF3N3O3 — CID 87263570

IUPAC1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione
SMILESCC(CN1C(=O)CCC1=O)C(O)CCNc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C16H19ClF3N3O3/c1-9(8-23-13(25)4-5-14(23)26)11(24)6-7-21-12-3-2-10(15(17)22-12)16(18,19)20/h2-3,9,11,24H,4-8H2,1H3,(H,21,22)
InChIKeyQWVXSQWXYZURNQ-UHFFFAOYSA-N
MW393.79 g/mol
LogP2.70
Rot. Bonds7

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

1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione (PubChem CID 87263570) has the molecular formula C16H19ClF3N3O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione
PubChem CID87263570
Molecular FormulaC16H19ClF3N3O3
Molecular Weight393.79 g/mol
Exact Mass393.11
IUPAC Name1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione
SMILESCC(CN1C(=O)CCC1=O)C(O)CCNc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C16H19ClF3N3O3/c1-9(8-23-13(25)4-5-14(23)26)11(24)6-7-21-12-3-2-10(15(17)22-12)16(18,19)20/h2-3,9,11,24H,4-8H2,1H3,(H,21,22)
InChIKeyQWVXSQWXYZURNQ-UHFFFAOYSA-N
XLogP2.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione (CID 87263570) is 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione is CC(CN1C(=O)CCC1=O)C(O)CCNc1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione?
The InChIKey is QWVXSQWXYZURNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O3/c1-9(8-23-13(25)4-5-14(23)26)11(24)6-7-21-12-3-2-10(15(17)22-12)16(18,19)20/h2-3,9,11,24H,4-8H2,1H3,(H,21,22).
What are the key properties of 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione?
1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione has a molecular weight of 393.79 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 87263570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).