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

C29H31F3N8O — CID 58366592

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CC4CC3CN4C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H31F3N8O/c1-17-5-6-20(9-27(17)40-16-26(35-36-40)25-12-33-38(4)18(25)2)28(41)34-22-8-19(7-21(10-22)29(30,31)32)13-39-15-23-11-24(39)14-37(23)3/h5-10,12,16,23-24H,11,13-15H2,1-4H3,(H,34,41)
InChIKeyGCUWEKMIHXJILQ-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.44
Rot. Bonds6

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366592) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366592
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CC4CC3CN4C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H31F3N8O/c1-17-5-6-20(9-27(17)40-16-26(35-36-40)25-12-33-38(4)18(25)2)28(41)34-22-8-19(7-21(10-22)29(30,31)32)13-39-15-23-11-24(39)14-37(23)3/h5-10,12,16,23-24H,11,13-15H2,1-4H3,(H,34,41)
InChIKeyGCUWEKMIHXJILQ-UHFFFAOYSA-N
XLogP4.44
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366592) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CC4CC3CN4C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GCUWEKMIHXJILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-17-5-6-20(9-27(17)40-16-26(35-36-40)25-12-33-38(4)18(25)2)28(41)34-22-8-19(7-21(10-22)29(30,31)32)13-39-15-23-11-24(39)14-37(23)3/h5-10,12,16,23-24H,11,13-15H2,1-4H3,(H,34,41).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.62 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).