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

C21H28F3N5O — CID 45219193

IUPACN-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H28F3N5O/c1-14(2)12-18(25-15(3)30)20-27-26-19-8-9-28(10-11-29(19)20)13-16-4-6-17(7-5-16)21(22,23)24/h4-7,14,18H,8-13H2,1-3H3,(H,25,30)
InChIKeyMOJABNPCIKVSHX-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.58
Rot. Bonds6

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

N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (PubChem CID 45219193) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
PubChem CID45219193
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC NameN-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C21H28F3N5O/c1-14(2)12-18(25-15(3)30)20-27-26-19-8-9-28(10-11-29(19)20)13-16-4-6-17(7-5-16)21(22,23)24/h4-7,14,18H,8-13H2,1-3H3,(H,25,30)
InChIKeyMOJABNPCIKVSHX-UHFFFAOYSA-N
XLogP3.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The IUPAC name of N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (CID 45219193) is N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.
What is the SMILES notation for N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The canonical SMILES for N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is CC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The InChIKey is MOJABNPCIKVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-14(2)12-18(25-15(3)30)20-27-26-19-8-9-28(10-11-29(19)20)13-16-4-6-17(7-5-16)21(22,23)24/h4-7,14,18H,8-13H2,1-3H3,(H,25,30).
What are the key properties of N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide has a molecular weight of 423.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is sourced from PubChem (CID 45219193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).