5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one

C22H24F2N2O4 — CID 91497716

IUPAC5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one
SMILESCc1cc(F)c(OCC(C)O)cc1NC(O)C1=CNC(=O)CC1c1cccc(F)c1
InChIInChI=1S/C22H24F2N2O4/c1-12-6-18(24)20(30-11-13(2)27)9-19(12)26-22(29)17-10-25-21(28)8-16(17)14-4-3-5-15(23)7-14/h3-7,9-10,13,16,22,26-27,29H,8,11H2,1-2H3,(H,25,28)
InChIKeyKRLISKNPSPMIOO-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.95
Rot. Bonds7

About 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one

5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one (PubChem CID 91497716) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one
PubChem CID91497716
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one
SMILESCc1cc(F)c(OCC(C)O)cc1NC(O)C1=CNC(=O)CC1c1cccc(F)c1
InChIInChI=1S/C22H24F2N2O4/c1-12-6-18(24)20(30-11-13(2)27)9-19(12)26-22(29)17-10-25-21(28)8-16(17)14-4-3-5-15(23)7-14/h3-7,9-10,13,16,22,26-27,29H,8,11H2,1-2H3,(H,25,28)
InChIKeyKRLISKNPSPMIOO-UHFFFAOYSA-N
XLogP2.95
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
The IUPAC name of 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one (CID 91497716) is 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one.
What is the SMILES notation for 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
The canonical SMILES for 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one is Cc1cc(F)c(OCC(C)O)cc1NC(O)C1=CNC(=O)CC1c1cccc(F)c1.
What is the InChIKey of 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
The InChIKey is KRLISKNPSPMIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-12-6-18(24)20(30-11-13(2)27)9-19(12)26-22(29)17-10-25-21(28)8-16(17)14-4-3-5-15(23)7-14/h3-7,9-10,13,16,22,26-27,29H,8,11H2,1-2H3,(H,25,28).
What are the key properties of 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one has a molecular weight of 418.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-5-(2-hydroxypropoxy)-2-methylanilino]-hydroxymethyl]-4-(3-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one is sourced from PubChem (CID 91497716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).