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 119034365

IUPAC5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)(C)O[C@H]1CCN(CC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)C1
InChIInChI=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
InChIKeyBZGFRGYKEPSIBR-KNVGNIICSA-N
MW413.44 g/mol
LogP3.18
Rot. Bonds3

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

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 119034365) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 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 Name5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID119034365
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)(C)O[C@H]1CCN(CC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)C1
InChIInChI=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
InChIKeyBZGFRGYKEPSIBR-KNVGNIICSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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 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 119034365) is 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 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 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)CC2C(F)(F)F)C1.
What is the InChIKey of 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-KNVGNIICSA-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 5-[2-[(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
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 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 119034365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).