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

C27H23F3N6O3 — CID 134461589

About (3S)-3-[[5-[3-(3-methoxypropyl)-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-(3-methoxypropyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461589) has the molecular formula C27H23F3N6O3 and a molecular weight of 536.51 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(3-methoxypropyl)-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-(3-methoxypropyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461589
• Molecular Formula: C27H23F3N6O3
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.18
• IUPAC Name: (3S)-3-[[5-[3-(3-methoxypropyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: COCCCc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
• InChI: InChI=1S/C27H23F3N6O3/c1-38-13-7-10-17-14-18(27(28,29)30)15-31-22(17)25-35-36-26(39-25)34-23-24(37)32-20-12-6-5-11-19(20)21(33-23)16-8-3-2-4-9-16/h2-6,8-9,11-12,14-15,23H,7,10,13H2,1H3,(H,32,37)(H,34,36)/t23-/m1/s1
• InChIKey: STOMJJGKHWXEFW-HSZRJFAPSA-N
• XLogP: 4.96
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-methoxypropyl)-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-(3-methoxypropyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461589) is (3S)-3-[[5-[3-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COCCCc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.

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

The InChIKey is STOMJJGKHWXEFW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H23F3N6O3/c1-38-13-7-10-17-14-18(27(28,29)30)15-31-22(17)25-35-36-26(39-25)34-23-24(37)32-20-12-6-5-11-19(20)21(33-23)16-8-3-2-4-9-16/h2-6,8-9,11-12,14-15,23H,7,10,13H2,1H3,(H,32,37)(H,34,36)/t23-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(3-methoxypropyl)-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-(3-methoxypropyl)-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 536.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(3-methoxypropyl)-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 134461589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).