2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C18H18F8N4O5S — CID 86596838

IUPAC2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc2N(C)C1=O
InChIInChI=1S/C18H18F8N4O5S/c1-9(13(31)27-8-16(19,20)17(21,22)23)14(32)28-10-7-30(36(34,35)18(24,25)26)12-6-4-3-5-11(12)29(2)15(10)33/h3-6,9-10H,7-8H2,1-2H3,(H,27,31)(H,28,32)/t9?,10-/m0/s1
InChIKeyUEWCWDVCLRNWMG-AXDSSHIGSA-N
MW554.42 g/mol
LogP1.75
Rot. Bonds6

About 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 86596838) has the molecular formula C18H18F8N4O5S and a molecular weight of 554.42 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID86596838
Molecular FormulaC18H18F8N4O5S
Molecular Weight554.42 g/mol
Exact Mass554.09
IUPAC Name2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc2N(C)C1=O
InChIInChI=1S/C18H18F8N4O5S/c1-9(13(31)27-8-16(19,20)17(21,22)23)14(32)28-10-7-30(36(34,35)18(24,25)26)12-6-4-3-5-11(12)29(2)15(10)33/h3-6,9-10H,7-8H2,1-2H3,(H,27,31)(H,28,32)/t9?,10-/m0/s1
InChIKeyUEWCWDVCLRNWMG-AXDSSHIGSA-N
XLogP1.75
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 86596838) is 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.
What is the SMILES notation for 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CC(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc2N(C)C1=O.
What is the InChIKey of 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is UEWCWDVCLRNWMG-AXDSSHIGSA-N. The full InChI is InChI=1S/C18H18F8N4O5S/c1-9(13(31)27-8-16(19,20)17(21,22)23)14(32)28-10-7-30(36(34,35)18(24,25)26)12-6-4-3-5-11(12)29(2)15(10)33/h3-6,9-10H,7-8H2,1-2H3,(H,27,31)(H,28,32)/t9?,10-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 554.42 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-1-methyl-2-oxo-5-(trifluoromethylsulfonyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 86596838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).