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

C29H19F3N6O2 — CID 147613744

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

(3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 147613744) has the molecular formula C29H19F3N6O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is (3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 147613744
• Molecular Formula: C29H19F3N6O2
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.15
• IUPAC Name: (3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2ccncc2)o1
• InChI: InChI=1S/C29H19F3N6O2/c30-29(31,32)20-15-22(17-10-12-33-13-11-17)25(34-16-20)27-37-38-28(40-27)36-26-23(39)14-19-8-4-5-9-21(19)24(35-26)18-6-2-1-3-7-18/h1-13,15-16,26H,14H2,(H,36,38)/t26-/m1/s1
• InChIKey: GCMSYPYKEIDMEM-AREMUKBSSA-N
• XLogP: 5.61
• TPSA: 106.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (CID 147613744) is (3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

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

The canonical SMILES for (3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2ccncc2)o1.

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

The InChIKey is GCMSYPYKEIDMEM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H19F3N6O2/c30-29(31,32)20-15-22(17-10-12-33-13-11-17)25(34-16-20)27-37-38-28(40-27)36-26-23(39)14-19-8-4-5-9-21(19)24(35-26)18-6-2-1-3-7-18/h1-13,15-16,26H,14H2,(H,36,38)/t26-/m1/s1.

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

(3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 540.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-phenyl-3-[[5-[3-pyridin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 147613744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).