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

C26H22F3N7O3 — CID 134461427

About (3S)-3-[[5-[3-(2-methoxyethylamino)-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-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461427) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(2-methoxyethylamino)-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-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461427
• Molecular Formula: C26H22F3N7O3
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.17
• IUPAC Name: (3S)-3-[[5-[3-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: COCCNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
• InChI: InChI=1S/C26H22F3N7O3/c1-38-12-11-30-19-13-16(26(27,28)29)14-31-21(19)24-35-36-25(39-24)34-22-23(37)32-18-10-6-5-9-17(18)20(33-22)15-7-3-2-4-8-15/h2-10,13-14,22,30H,11-12H2,1H3,(H,32,37)(H,34,36)/t22-/m1/s1
• InChIKey: NZSNTEPXGXCYAO-JOCHJYFZSA-N
• XLogP: 4.44
• TPSA: 126.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(2-methoxyethylamino)-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-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461427) is (3S)-3-[[5-[3-(2-methoxyethylamino)-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-methoxyethylamino)-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-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COCCNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.

What is the InChIKey of (3S)-3-[[5-[3-(2-methoxyethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is NZSNTEPXGXCYAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-38-12-11-30-19-13-16(26(27,28)29)14-31-21(19)24-35-36-25(39-24)34-22-23(37)32-18-10-6-5-9-17(18)20(33-22)15-7-3-2-4-8-15/h2-10,13-14,22,30H,11-12H2,1H3,(H,32,37)(H,34,36)/t22-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(2-methoxyethylamino)-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-methoxyethylamino)-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 537.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(2-methoxyethylamino)-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 134461427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).