N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride

C14H20Cl2F3N7O — CID 155941177

IUPACN-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride
SMILESCNC(=O)Cc1nc(-c2cn3c(n2)CCNCC3)n(CC(F)(F)F)n1.Cl.Cl
InChIInChI=1S/C14H18F3N7O.2ClH/c1-18-12(25)6-10-21-13(24(22-10)8-14(15,16)17)9-7-23-5-4-19-3-2-11(23)20-9;;/h7,19H,2-6,8H2,1H3,(H,18,25);2*1H
InChIKeyMNLLGNWAPWFCLY-UHFFFAOYSA-N
MW430.26 g/mol
LogP0.98
Rot. Bonds4

About N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride

N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride (PubChem CID 155941177) has the molecular formula C14H20Cl2F3N7O and a molecular weight of 430.26 g/mol. Its IUPAC name is N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride
PubChem CID155941177
Molecular FormulaC14H20Cl2F3N7O
Molecular Weight430.26 g/mol
Exact Mass429.11
IUPAC NameN-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride
SMILESCNC(=O)Cc1nc(-c2cn3c(n2)CCNCC3)n(CC(F)(F)F)n1.Cl.Cl
InChIInChI=1S/C14H18F3N7O.2ClH/c1-18-12(25)6-10-21-13(24(22-10)8-14(15,16)17)9-7-23-5-4-19-3-2-11(23)20-9;;/h7,19H,2-6,8H2,1H3,(H,18,25);2*1H
InChIKeyMNLLGNWAPWFCLY-UHFFFAOYSA-N
XLogP0.98
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride?
The IUPAC name of N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride (CID 155941177) is N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride?
The canonical SMILES for N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride is CNC(=O)Cc1nc(-c2cn3c(n2)CCNCC3)n(CC(F)(F)F)n1.Cl.Cl.
What is the InChIKey of N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride?
The InChIKey is MNLLGNWAPWFCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N7O.2ClH/c1-18-12(25)6-10-21-13(24(22-10)8-14(15,16)17)9-7-23-5-4-19-3-2-11(23)20-9;;/h7,19H,2-6,8H2,1H3,(H,18,25);2*1H.
What are the key properties of N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride?
N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride has a molecular weight of 430.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide;dihydrochloride is sourced from PubChem (CID 155941177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).