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

C29H31F3N8O — CID 58366931

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CC2CC1CN2c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N8O/c1-5-38-14-24-12-23(38)15-39(24)22-10-20(29(30,31)32)9-21(11-22)34-28(41)19-7-6-17(2)27(8-19)40-16-26(35-36-40)25-13-33-37(4)18(25)3/h6-11,13,16,23-24H,5,12,14-15H2,1-4H3,(H,34,41)
InChIKeyHMTZMFFNHBKYPJ-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.84
Rot. Bonds6

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366931) 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]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366931
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CC2CC1CN2c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N8O/c1-5-38-14-24-12-23(38)15-39(24)22-10-20(29(30,31)32)9-21(11-22)34-28(41)19-7-6-17(2)27(8-19)40-16-26(35-36-40)25-13-33-37(4)18(25)3/h6-11,13,16,23-24H,5,12,14-15H2,1-4H3,(H,34,41)
InChIKeyHMTZMFFNHBKYPJ-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide 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]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366931) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CC2CC1CN2c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is HMTZMFFNHBKYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-5-38-14-24-12-23(38)15-39(24)22-10-20(29(30,31)32)9-21(11-22)34-28(41)19-7-6-17(2)27(8-19)40-16-26(35-36-40)25-13-33-37(4)18(25)3/h6-11,13,16,23-24H,5,12,14-15H2,1-4H3,(H,34,41).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 564.62 g/mol, XLogP of 4.84, 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]-N-[3-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).