2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide

C21H28F3N5O2 — CID 45194251

IUPAC2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide
SMILESCOCC(=O)NC(c1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2)C(C)C
InChIInChI=1S/C21H28F3N5O2/c1-14(2)19(25-18(30)13-31-3)20-27-26-17-8-9-28(10-11-29(17)20)12-15-6-4-5-7-16(15)21(22,23)24/h4-7,14,19H,8-13H2,1-3H3,(H,25,30)
InChIKeyMAGSSSONQAXUJF-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.81
Rot. Bonds7

About 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide

2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide (PubChem CID 45194251) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide
PubChem CID45194251
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide
SMILESCOCC(=O)NC(c1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2)C(C)C
InChIInChI=1S/C21H28F3N5O2/c1-14(2)19(25-18(30)13-31-3)20-27-26-17-8-9-28(10-11-29(17)20)12-15-6-4-5-7-16(15)21(22,23)24/h4-7,14,19H,8-13H2,1-3H3,(H,25,30)
InChIKeyMAGSSSONQAXUJF-UHFFFAOYSA-N
XLogP2.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide?
The IUPAC name of 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide (CID 45194251) is 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide?
The canonical SMILES for 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide is COCC(=O)NC(c1nnc2n1CCN(Cc1ccccc1C(F)(F)F)CC2)C(C)C.
What is the InChIKey of 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide?
The InChIKey is MAGSSSONQAXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-14(2)19(25-18(30)13-31-3)20-27-26-17-8-9-28(10-11-29(17)20)12-15-6-4-5-7-16(15)21(22,23)24/h4-7,14,19H,8-13H2,1-3H3,(H,25,30).
What are the key properties of 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide?
2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide has a molecular weight of 439.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-methyl-1-[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]acetamide is sourced from PubChem (CID 45194251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).