4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H16F3N3O — CID 22317780

IUPAC4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1ccncc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1
InChIInChI=1S/C22H16F3N3O/c1-13-7-8-26-12-17(13)14-3-2-4-15(9-14)19-11-21(29)28-20-10-16(22(23,24)25)5-6-18(20)27-19/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyNUCBHWYBWMOAEV-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.54
Rot. Bonds2

About 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317780) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317780
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1ccncc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1
InChIInChI=1S/C22H16F3N3O/c1-13-7-8-26-12-17(13)14-3-2-4-15(9-14)19-11-21(29)28-20-10-16(22(23,24)25)5-6-18(20)27-19/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyNUCBHWYBWMOAEV-UHFFFAOYSA-N
XLogP5.54
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317780) is 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1ccncc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1.
What is the InChIKey of 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is NUCBHWYBWMOAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c1-13-7-8-26-12-17(13)14-3-2-4-15(9-14)19-11-21(29)28-20-10-16(22(23,24)25)5-6-18(20)27-19/h2-10,12H,11H2,1H3,(H,28,29).
What are the key properties of 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 395.38 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).