4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde

C19H17F3N2O3 — CID 177235435

IUPAC4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde
SMILESCOc1ccc(C(F)(F)F)cc1-c1cc(C2CCN(C)C2=O)ncc1C=O
InChIInChI=1S/C19H17F3N2O3/c1-24-6-5-13(18(24)26)16-8-14(11(10-25)9-23-16)15-7-12(19(20,21)22)3-4-17(15)27-2/h3-4,7-10,13H,5-6H2,1-2H3
InChIKeyVZVSWIZAMNVEAZ-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.53
Rot. Bonds4

About 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde

4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde (PubChem CID 177235435) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde
PubChem CID177235435
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde
SMILESCOc1ccc(C(F)(F)F)cc1-c1cc(C2CCN(C)C2=O)ncc1C=O
InChIInChI=1S/C19H17F3N2O3/c1-24-6-5-13(18(24)26)16-8-14(11(10-25)9-23-16)15-7-12(19(20,21)22)3-4-17(15)27-2/h3-4,7-10,13H,5-6H2,1-2H3
InChIKeyVZVSWIZAMNVEAZ-UHFFFAOYSA-N
XLogP3.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde?
The IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde (CID 177235435) is 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde is COc1ccc(C(F)(F)F)cc1-c1cc(C2CCN(C)C2=O)ncc1C=O.
What is the InChIKey of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde?
The InChIKey is VZVSWIZAMNVEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-24-6-5-13(18(24)26)16-8-14(11(10-25)9-23-16)15-7-12(19(20,21)22)3-4-17(15)27-2/h3-4,7-10,13H,5-6H2,1-2H3.
What are the key properties of 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde?
4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde has a molecular weight of 378.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(1-methyl-2-oxopyrrolidin-3-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 177235435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).