2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone

C19H18F3N3O2 — CID 68844958

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2cccnc2C(F)(F)F)C1)N1CCOc2ccccc21
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)17-14(4-3-8-23-17)13-7-9-24(12-13)18(26)25-10-11-27-16-6-2-1-5-15(16)25/h1-6,8,13H,7,9-12H2
InChIKeyLRPVQPAFQQROJR-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.91
Rot. Bonds1

About 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 68844958) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID68844958
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2cccnc2C(F)(F)F)C1)N1CCOc2ccccc21
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)17-14(4-3-8-23-17)13-7-9-24(12-13)18(26)25-10-11-27-16-6-2-1-5-15(16)25/h1-6,8,13H,7,9-12H2
InChIKeyLRPVQPAFQQROJR-UHFFFAOYSA-N
XLogP3.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone (CID 68844958) is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone is O=C(N1CCC(c2cccnc2C(F)(F)F)C1)N1CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is LRPVQPAFQQROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)17-14(4-3-8-23-17)13-7-9-24(12-13)18(26)25-10-11-27-16-6-2-1-5-15(16)25/h1-6,8,13H,7,9-12H2.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 377.37 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68844958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).