(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

C25H19F3N6O3 — CID 138736827

About (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

(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 (PubChem CID 138736827) has the molecular formula C25H19F3N6O3 and a molecular weight of 508.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 138736827
• Molecular Formula: C25H19F3N6O3
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.15
• IUPAC Name: (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
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2CCO)o1
• InChI: InChI=1S/C25H19F3N6O3/c26-25(27,28)16-12-15(10-11-35)20(29-13-16)23-33-34-24(37-23)32-21-22(36)30-18-9-5-4-8-17(18)19(31-21)14-6-2-1-3-7-14/h1-9,12-13,21,35H,10-11H2,(H,30,36)(H,32,34)/t21-/m1/s1
• InChIKey: DZDWMCWWUDNBCZ-OAQYLSRUSA-N
• XLogP: 3.91
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2CCO)o1.

What is the InChIKey of (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?

The InChIKey is DZDWMCWWUDNBCZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H19F3N6O3/c26-25(27,28)16-12-15(10-11-35)20(29-13-16)23-33-34-24(37-23)32-21-22(36)30-18-9-5-4-8-17(18)19(31-21)14-6-2-1-3-7-14/h1-9,12-13,21,35H,10-11H2,(H,30,36)(H,32,34)/t21-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 508.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 138736827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).