2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide

C21H15F6N3O4 — CID 19040675

IUPAC2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
SMILESCC1Cc2cc3c(cc2C(c2ccc(NC(=O)C(F)(F)F)cc2)=NN1C(=O)C(F)(F)F)COO3
InChIInChI=1S/C21H15F6N3O4/c1-10-6-12-8-16-13(9-33-34-16)7-15(12)17(29-30(10)19(32)21(25,26)27)11-2-4-14(5-3-11)28-18(31)20(22,23)24/h2-5,7-8,10H,6,9H2,1H3,(H,28,31)
InChIKeyFEVMRFHNRJZVCC-UHFFFAOYSA-N
MW487.36 g/mol
LogP4.10
Rot. Bonds2

About 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide

2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide (PubChem CID 19040675) has the molecular formula C21H15F6N3O4 and a molecular weight of 487.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
PubChem CID19040675
Molecular FormulaC21H15F6N3O4
Molecular Weight487.36 g/mol
Exact Mass487.10
IUPAC Name2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
SMILESCC1Cc2cc3c(cc2C(c2ccc(NC(=O)C(F)(F)F)cc2)=NN1C(=O)C(F)(F)F)COO3
InChIInChI=1S/C21H15F6N3O4/c1-10-6-12-8-16-13(9-33-34-16)7-15(12)17(29-30(10)19(32)21(25,26)27)11-2-4-14(5-3-11)28-18(31)20(22,23)24/h2-5,7-8,10H,6,9H2,1H3,(H,28,31)
InChIKeyFEVMRFHNRJZVCC-UHFFFAOYSA-N
XLogP4.10
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide (CID 19040675) is 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide is CC1Cc2cc3c(cc2C(c2ccc(NC(=O)C(F)(F)F)cc2)=NN1C(=O)C(F)(F)F)COO3.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The InChIKey is FEVMRFHNRJZVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O4/c1-10-6-12-8-16-13(9-33-34-16)7-15(12)17(29-30(10)19(32)21(25,26)27)11-2-4-14(5-3-11)28-18(31)20(22,23)24/h2-5,7-8,10H,6,9H2,1H3,(H,28,31).
What are the key properties of 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide has a molecular weight of 487.36 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[8-methyl-7-(2,2,2-trifluoroacetyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl]phenyl]acetamide is sourced from PubChem (CID 19040675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).