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

C26H27F3N4O3 — CID 118255642

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

2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-N-methylacetamide (PubChem CID 118255642) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 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]-N-methylacetamide.

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]-N-methylacetamide
• PubChem CID: 118255642
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-N-methylacetamide
• SMILES: CNC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc([C@H](O)CO)n3)cc2C1
• InChI: InChI=1S/C26H27F3N4O3/c1-30-25(36)15-32-11-12-33(20-8-6-19(7-9-20)26(27,28)29)23-10-5-17(13-18(23)14-32)21-3-2-4-22(31-21)24(35)16-34/h2-10,13,24,34-35H,11-12,14-16H2,1H3,(H,30,36)/t24-/m1/s1
• InChIKey: PANKKSHDMMARJO-XMMPIXPASA-N
• XLogP: 3.49
• TPSA: 88.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-N-methylacetamide?

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]-N-methylacetamide (CID 118255642) is 2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-N-methylacetamide.

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]-N-methylacetamide?

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]-N-methylacetamide is CNC(=O)CN1CCN(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]-N-methylacetamide?

The InChIKey is PANKKSHDMMARJO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-30-25(36)15-32-11-12-33(20-8-6-19(7-9-20)26(27,28)29)23-10-5-17(13-18(23)14-32)21-3-2-4-22(31-21)24(35)16-34/h2-10,13,24,34-35H,11-12,14-16H2,1H3,(H,30,36)/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]-N-methylacetamide?

2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-N-methylacetamide has a molecular weight of 500.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 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]-N-methylacetamide is sourced from PubChem (CID 118255642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).