N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O5 — CID 154924774

IUPACN-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1N1CCCN(C(=O)Nc2nc(C)n(C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-13-7-4-5-8-15(13)22-9-6-10-23(12-11-22)17(24)19-16-18-14(2)21(3)20-16;2*3-2(4,5)1(6)7/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,20,24);2*(H,6,7)
InChIKeyHTTMVARCSZZERL-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.44
Rot. Bonds2

About N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924774) has the molecular formula C21H26F6N6O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924774
Molecular FormulaC21H26F6N6O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC NameN-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1N1CCCN(C(=O)Nc2nc(C)n(C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-13-7-4-5-8-15(13)22-9-6-10-23(12-11-22)17(24)19-16-18-14(2)21(3)20-16;2*3-2(4,5)1(6)7/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,20,24);2*(H,6,7)
InChIKeyHTTMVARCSZZERL-UHFFFAOYSA-N
XLogP3.44
TPSA140.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 154924774) is N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccccc1N1CCCN(C(=O)Nc2nc(C)n(C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HTTMVARCSZZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2C2HF3O2/c1-13-7-4-5-8-15(13)22-9-6-10-23(12-11-22)17(24)19-16-18-14(2)21(3)20-16;2*3-2(4,5)1(6)7/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,20,24);2*(H,6,7).
What are the key properties of N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).