4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one

C26H25F4N3O — CID 88571037

IUPAC4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3F)cc2=O)ccc1CCCN1CCCC1
InChIInChI=1S/C26H25F4N3O/c27-24-16-21(26(28,29)30)6-8-23(24)19-9-13-33(25(34)15-19)22-7-5-18(20(14-22)17-31)4-3-12-32-10-1-2-11-32/h5-9,13-17,31H,1-4,10-12H2/b31-17+
InChIKeyIYOUKGLOBLMIGK-KBVAKVRCSA-N
MW471.50 g/mol
LogP5.69
Rot. Bonds7

About 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one

4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one (PubChem CID 88571037) has the molecular formula C26H25F4N3O and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one
PubChem CID88571037
Molecular FormulaC26H25F4N3O
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one
SMILES[H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3F)cc2=O)ccc1CCCN1CCCC1
InChIInChI=1S/C26H25F4N3O/c27-24-16-21(26(28,29)30)6-8-23(24)19-9-13-33(25(34)15-19)22-7-5-18(20(14-22)17-31)4-3-12-32-10-1-2-11-32/h5-9,13-17,31H,1-4,10-12H2/b31-17+
InChIKeyIYOUKGLOBLMIGK-KBVAKVRCSA-N
XLogP5.69
TPSA49.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one (CID 88571037) is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one is [H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3F)cc2=O)ccc1CCCN1CCCC1.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one?
The InChIKey is IYOUKGLOBLMIGK-KBVAKVRCSA-N. The full InChI is InChI=1S/C26H25F4N3O/c27-24-16-21(26(28,29)30)6-8-23(24)19-9-13-33(25(34)15-19)22-7-5-18(20(14-22)17-31)4-3-12-32-10-1-2-11-32/h5-9,13-17,31H,1-4,10-12H2/b31-17+.
What are the key properties of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one?
4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one has a molecular weight of 471.50 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one is sourced from PubChem (CID 88571037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).