2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone

C22H22F3N3O — CID 71715022

IUPAC2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone
SMILESNCC(=O)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)20-17-8-4-7-16-14-27(19(29)13-26)11-12-28(21(16)17)18(20)10-9-15-5-2-1-3-6-15/h1-8H,9-14,26H2
InChIKeyVQIOWHJFBCILGY-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.75
Rot. Bonds4

About 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone

2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone (PubChem CID 71715022) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone
PubChem CID71715022
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone
SMILESNCC(=O)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
InChIInChI=1S/C22H22F3N3O/c23-22(24,25)20-17-8-4-7-16-14-27(19(29)13-26)11-12-28(21(16)17)18(20)10-9-15-5-2-1-3-6-15/h1-8H,9-14,26H2
InChIKeyVQIOWHJFBCILGY-UHFFFAOYSA-N
XLogP3.75
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone?
The IUPAC name of 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone (CID 71715022) is 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone.
What is the SMILES notation for 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone?
The canonical SMILES for 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone is NCC(=O)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1.
What is the InChIKey of 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone?
The InChIKey is VQIOWHJFBCILGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c23-22(24,25)20-17-8-4-7-16-14-27(19(29)13-26)11-12-28(21(16)17)18(20)10-9-15-5-2-1-3-6-15/h1-8H,9-14,26H2.
What are the key properties of 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone?
2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone has a molecular weight of 401.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(2-phenylethyl)-3-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl]ethanone is sourced from PubChem (CID 71715022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).