4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one

C17H16F3N3O2 — CID 58007499

IUPAC4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(NCCc3ccc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C17H16F3N3O2/c1-23-14-8-13(4-5-15(14)25-10-16(23)24)21-7-6-12-3-2-11(9-22-12)17(18,19)20/h2-5,8-9,21H,6-7,10H2,1H3
InChIKeyPVZXCDJUYKFAQB-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.11
Rot. Bonds4

About 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one

4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one (PubChem CID 58007499) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one
PubChem CID58007499
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(NCCc3ccc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C17H16F3N3O2/c1-23-14-8-13(4-5-15(14)25-10-16(23)24)21-7-6-12-3-2-11(9-22-12)17(18,19)20/h2-5,8-9,21H,6-7,10H2,1H3
InChIKeyPVZXCDJUYKFAQB-UHFFFAOYSA-N
XLogP3.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one (CID 58007499) is 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(NCCc3ccc(C(F)(F)F)cn3)cc21.
What is the InChIKey of 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one?
The InChIKey is PVZXCDJUYKFAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-23-14-8-13(4-5-15(14)25-10-16(23)24)21-7-6-12-3-2-11(9-22-12)17(18,19)20/h2-5,8-9,21H,6-7,10H2,1H3.
What are the key properties of 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one?
4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one has a molecular weight of 351.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethylamino]-1,4-benzoxazin-3-one is sourced from PubChem (CID 58007499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).