3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H29F3N8O — CID 58366465

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCC/C1=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N8O/c1-5-38-10-6-7-26(38)33-21-12-20(28(29,30)31)13-22(14-21)34-27(40)19-9-8-17(2)25(11-19)39-16-24(35-36-39)23-15-32-37(4)18(23)3/h8-9,11-16H,5-7,10H2,1-4H3,(H,34,40)/b33-26+
InChIKeyATGMQNMZZMQDQI-MHTZHOPKSA-N
MW550.59 g/mol
LogP5.70
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366465) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366465
Molecular FormulaC28H29F3N8O
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCC/C1=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N8O/c1-5-38-10-6-7-26(38)33-21-12-20(28(29,30)31)13-22(14-21)34-27(40)19-9-8-17(2)25(11-19)39-16-24(35-36-39)23-15-32-37(4)18(23)3/h8-9,11-16H,5-7,10H2,1-4H3,(H,34,40)/b33-26+
InChIKeyATGMQNMZZMQDQI-MHTZHOPKSA-N
XLogP5.70
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366465) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCC/C1=N\c1cc(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-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is ATGMQNMZZMQDQI-MHTZHOPKSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-5-38-10-6-7-26(38)33-21-12-20(28(29,30)31)13-22(14-21)34-27(40)19-9-8-17(2)25(11-19)39-16-24(35-36-39)23-15-32-37(4)18(23)3/h8-9,11-16H,5-7,10H2,1-4H3,(H,34,40)/b33-26+.
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 550.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(1-ethylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).