(4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H26F3N3O3 — CID 100626679

About (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 100626679) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 100626679
• Molecular Formula: C20H26F3N3O3
• Molecular Weight: 413.44 g/mol
• Exact Mass: 413.19
• IUPAC Name: (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: CC(C)(C)O[C@H]1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)C1
• InChI: InChI=1S/C20H26F3N3O3/c1-19(2,3)29-13-8-9-25(11-13)12-18(28)26-15-7-5-4-6-14(15)24-17(27)10-16(26)20(21,22)23/h4-7,13,16H,8-12H2,1-3H3,(H,24,27)/t13-,16+/m0/s1
• InChIKey: BZGFRGYKEPSIBR-XJKSGUPXSA-N
• XLogP: 3.18
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.44
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The IUPAC name of (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 100626679) is (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(C)(C)O[C@H]1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)C1.

What is the InChIKey of (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The InChIKey is BZGFRGYKEPSIBR-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-19(2,3)29-13-8-9-25(11-13)12-18(28)26-15-7-5-4-6-14(15)24-17(27)10-16(26)20(21,22)23/h4-7,13,16H,8-12H2,1-3H3,(H,24,27)/t13-,16+/m0/s1.

What are the key properties of (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

(4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 413.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 100626679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).