4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one

C19H16F4N4O2 — CID 156735554

IUPAC4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one
SMILESC=NN(C1=C(C)C(=O)NCC1)c1cc(Oc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H16F4N4O2/c1-11-16(4-6-26-18(11)28)27(24-2)17-10-14(3-5-25-17)29-15-8-12(19(21,22)23)7-13(20)9-15/h3,5,7-10H,2,4,6H2,1H3,(H,26,28)
InChIKeyMQACPAPIEBWUAE-UHFFFAOYSA-N
MW408.36 g/mol
LogP4.25
Rot. Bonds5

About 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one

4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one (PubChem CID 156735554) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

Compound Name4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one
PubChem CID156735554
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one
SMILESC=NN(C1=C(C)C(=O)NCC1)c1cc(Oc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H16F4N4O2/c1-11-16(4-6-26-18(11)28)27(24-2)17-10-14(3-5-25-17)29-15-8-12(19(21,22)23)7-13(20)9-15/h3,5,7-10H,2,4,6H2,1H3,(H,26,28)
InChIKeyMQACPAPIEBWUAE-UHFFFAOYSA-N
XLogP4.25
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one?
The IUPAC name of 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one (CID 156735554) is 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one.
What is the SMILES notation for 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one?
The canonical SMILES for 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one is C=NN(C1=C(C)C(=O)NCC1)c1cc(Oc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one?
The InChIKey is MQACPAPIEBWUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2/c1-11-16(4-6-26-18(11)28)27(24-2)17-10-14(3-5-25-17)29-15-8-12(19(21,22)23)7-13(20)9-15/h3,5,7-10H,2,4,6H2,1H3,(H,26,28).
What are the key properties of 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one?
4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 408.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 156735554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).