4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C23H15F6N3O2 — CID 11442995

IUPAC4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cccnc3)c2)=Nc2cc(OCC(F)(F)F)c(C(F)(F)F)cc2N1
InChIInChI=1S/C23H15F6N3O2/c24-22(25,26)12-34-20-9-19-18(8-16(20)23(27,28)29)32-21(33)10-17(31-19)14-4-1-3-13(7-14)15-5-2-6-30-11-15/h1-9,11H,10,12H2,(H,32,33)
InChIKeyXFCBAUSXXGLTIP-UHFFFAOYSA-N
MW479.38 g/mol
LogP6.17
Rot. Bonds4

About 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11442995) has the molecular formula C23H15F6N3O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11442995
Molecular FormulaC23H15F6N3O2
Molecular Weight479.38 g/mol
Exact Mass479.11
IUPAC Name4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cccnc3)c2)=Nc2cc(OCC(F)(F)F)c(C(F)(F)F)cc2N1
InChIInChI=1S/C23H15F6N3O2/c24-22(25,26)12-34-20-9-19-18(8-16(20)23(27,28)29)32-21(33)10-17(31-19)14-4-1-3-13(7-14)15-5-2-6-30-11-15/h1-9,11H,10,12H2,(H,32,33)
InChIKeyXFCBAUSXXGLTIP-UHFFFAOYSA-N
XLogP6.17
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11442995) is 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3cccnc3)c2)=Nc2cc(OCC(F)(F)F)c(C(F)(F)F)cc2N1.
What is the InChIKey of 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XFCBAUSXXGLTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O2/c24-22(25,26)12-34-20-9-19-18(8-16(20)23(27,28)29)32-21(33)10-17(31-19)14-4-1-3-13(7-14)15-5-2-6-30-11-15/h1-9,11H,10,12H2,(H,32,33).
What are the key properties of 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 479.38 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-3-ylphenyl)-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11442995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).