3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H33F3N8O2 — CID 58366793

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CC3CC2CN3C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C30H33F3N8O2/c1-17-6-7-19(9-27(17)41-16-26(36-37-41)24-12-34-39(4)18(24)2)29(42)35-25-10-21(30(31,32)33)8-20(28(25)43-5)13-40-15-22-11-23(40)14-38(22)3/h6-10,12,16,22-23H,11,13-15H2,1-5H3,(H,35,42)
InChIKeyNADPONHTQHJUES-UHFFFAOYSA-N
MW594.64 g/mol
LogP4.45
Rot. Bonds7

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366793) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366793
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CC3CC2CN3C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C30H33F3N8O2/c1-17-6-7-19(9-27(17)41-16-26(36-37-41)24-12-34-39(4)18(24)2)29(42)35-25-10-21(30(31,32)33)8-20(28(25)43-5)13-40-15-22-11-23(40)14-38(22)3/h6-10,12,16,22-23H,11,13-15H2,1-5H3,(H,35,42)
InChIKeyNADPONHTQHJUES-UHFFFAOYSA-N
XLogP4.45
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366793) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CC3CC2CN3C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is NADPONHTQHJUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-17-6-7-19(9-27(17)41-16-26(36-37-41)24-12-34-39(4)18(24)2)29(42)35-25-10-21(30(31,32)33)8-20(28(25)43-5)13-40-15-22-11-23(40)14-38(22)3/h6-10,12,16,22-23H,11,13-15H2,1-5H3,(H,35,42).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 594.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).