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

C27H18F3N7O2 — CID 146407070

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

(3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 146407070) has the molecular formula C27H18F3N7O2 and a molecular weight of 529.48 g/mol. Its IUPAC name is (3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 146407070
• Molecular Formula: C27H18F3N7O2
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.15
• IUPAC Name: (3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(-n3ccc(C(F)(F)F)n3)cc2)o1
• InChI: InChI=1S/C27H18F3N7O2/c28-27(29,30)21-14-15-37(36-21)18-12-10-17(11-13-18)25-34-35-26(39-25)33-23-24(38)31-20-9-5-4-8-19(20)22(32-23)16-6-2-1-3-7-16/h1-15,23H,(H,31,38)(H,33,35)/t23-/m1/s1
• InChIKey: QTVPALHUKUOUTM-HSZRJFAPSA-N
• XLogP: 5.17
• TPSA: 110.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 146407070) is (3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-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-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ccc(-n3ccc(C(F)(F)F)n3)cc2)o1.

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

The InChIKey is QTVPALHUKUOUTM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H18F3N7O2/c28-27(29,30)21-14-15-37(36-21)18-12-10-17(11-13-18)25-34-35-26(39-25)33-23-24(38)31-20-9-5-4-8-19(20)22(32-23)16-6-2-1-3-7-16/h1-15,23H,(H,31,38)(H,33,35)/t23-/m1/s1.

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

(3S)-5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 529.48 g/mol, XLogP of 5.17, 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-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 146407070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).