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

C28H18F3N7O2 — CID 134461233

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

(3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461233) has the molecular formula C28H18F3N7O2 and a molecular weight of 541.49 g/mol. Its IUPAC name is (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461233
• Molecular Formula: C28H18F3N7O2
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.15
• IUPAC Name: (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2ccncc2)o1
• InChI: InChI=1S/C28H18F3N7O2/c29-28(30,31)18-14-20(16-10-12-32-13-11-16)23(33-15-18)26-37-38-27(40-26)36-24-25(39)34-21-9-5-4-8-19(21)22(35-24)17-6-2-1-3-7-17/h1-15,24H,(H,34,39)(H,36,38)/t24-/m1/s1
• InChIKey: BUCGMWBQAOXJEH-XMMPIXPASA-N
• XLogP: 5.44
• TPSA: 118.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461233) is (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2ccncc2)o1.

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

The InChIKey is BUCGMWBQAOXJEH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H18F3N7O2/c29-28(30,31)18-14-20(16-10-12-32-13-11-16)23(33-15-18)26-37-38-27(40-26)36-24-25(39)34-21-9-5-4-8-19(21)22(35-24)17-6-2-1-3-7-17/h1-15,24H,(H,34,39)(H,36,38)/t24-/m1/s1.

What are the key properties of (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 541.49 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).