(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

C28H25F3N8O2 — CID 134461637

About (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

(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 (PubChem CID 134461637) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134461637
• Molecular Formula: C28H25F3N8O2
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.21
• IUPAC Name: (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
• SMILES: CN1CCN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CC1
• InChI: InChI=1S/C28H25F3N8O2/c1-38-11-13-39(14-12-38)21-15-18(28(29,30)31)16-32-23(21)26-36-37-27(41-26)35-24-25(40)33-20-10-6-5-9-19(20)22(34-24)17-7-3-2-4-8-17/h2-10,15-16,24H,11-14H2,1H3,(H,33,40)(H,35,37)/t24-/m1/s1
• InChIKey: YYDNUDQOFJPZSL-XMMPIXPASA-N
• XLogP: 4.13
• TPSA: 111.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN1CCN(c2cc(C(F)(F)F)cnc2-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CC1.

What is the InChIKey of (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?

The InChIKey is YYDNUDQOFJPZSL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-38-11-13-39(14-12-38)21-15-18(28(29,30)31)16-32-23(21)26-36-37-27(41-26)35-24-25(40)33-20-10-6-5-9-19(20)22(34-24)17-7-3-2-4-8-17/h2-10,15-16,24H,11-14H2,1H3,(H,33,40)(H,35,37)/t24-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 562.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134461637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).