2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile

C25H23F3N4O2 — CID 118255675

About 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile

2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile (PubChem CID 118255675) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile
• PubChem CID: 118255675
• Molecular Formula: C25H23F3N4O2
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile
• SMILES: N#CCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
• InChI: InChI=1S/C25H23F3N4O2/c26-25(27,28)19-5-7-20(8-6-19)32-13-12-31(11-10-29)15-18-14-17(4-9-23(18)32)21-2-1-3-22(30-21)24(34)16-33/h1-9,14,24,33-34H,11-13,15-16H2/t24-/m1/s1
• InChIKey: ILUPSHMSCWEPQR-XMMPIXPASA-N
• XLogP: 4.27
• TPSA: 83.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile?

The IUPAC name of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile (CID 118255675) is 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile.

What is the SMILES notation for 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile?

The canonical SMILES for 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile is N#CCN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1.

What is the InChIKey of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile?

The InChIKey is ILUPSHMSCWEPQR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23F3N4O2/c26-25(27,28)19-5-7-20(8-6-19)32-13-12-31(11-10-29)15-18-14-17(4-9-23(18)32)21-2-1-3-22(30-21)24(34)16-33/h1-9,14,24,33-34H,11-13,15-16H2/t24-/m1/s1.

What are the key properties of 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile?

2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile has a molecular weight of 468.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile is sourced from PubChem (CID 118255675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).