3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C23H14BrF3N6O2 — CID 155124757

IUPAC3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2Br)o1
InChIInChI=1S/C23H14BrF3N6O2/c24-15-10-13(23(25,26)27)11-28-18(15)21-32-33-22(35-21)31-19-20(34)29-16-9-5-4-8-14(16)17(30-19)12-6-2-1-3-7-12/h1-11,19H,(H,29,34)(H,31,33)
InChIKeyZXUHXCZKHMMRMH-UHFFFAOYSA-N
MW543.30 g/mol
LogP5.14
Rot. Bonds4

About 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155124757) has the molecular formula C23H14BrF3N6O2 and a molecular weight of 543.30 g/mol. Its IUPAC name is 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID155124757
Molecular FormulaC23H14BrF3N6O2
Molecular Weight543.30 g/mol
Exact Mass542.03
IUPAC Name3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2Br)o1
InChIInChI=1S/C23H14BrF3N6O2/c24-15-10-13(23(25,26)27)11-28-18(15)21-32-33-22(35-21)31-19-20(34)29-16-9-5-4-8-14(16)17(30-19)12-6-2-1-3-7-12/h1-11,19H,(H,29,34)(H,31,33)
InChIKeyZXUHXCZKHMMRMH-UHFFFAOYSA-N
XLogP5.14
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.30
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(3S)-3-[[5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138736827
(3S)-3-[[5-[3-(2-methylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155139909
(3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155139843
(3S)-3-[[5-[3-(oxetan-3-ylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461658
3-[[5-[3-[[(1R,2S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138515042
(3S)-3-[[5-[3-[[(1S)-2-hydroxycyclobutyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 138515195
3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile
CID 134461234
(3S)-3-[[5-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461637
(3S)-3-[[5-[3-(4-methoxypiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461131
(3S)-5-phenyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 146407007
(3R)-3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461408
(3S)-3-[[5-[3-(4-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 174192966

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155124757) is 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2Br)o1.
What is the InChIKey of 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is ZXUHXCZKHMMRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF3N6O2/c24-15-10-13(23(25,26)27)11-28-18(15)21-32-33-22(35-21)31-19-20(34)29-16-9-5-4-8-14(16)17(30-19)12-6-2-1-3-7-12/h1-11,19H,(H,29,34)(H,31,33).
What are the key properties of 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 543.30 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155124757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).