3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide

C27H27F3N8O — CID 58366510

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(/N=C3\CCCN3C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H27F3N8O/c1-16-7-8-18(10-24(16)38-15-23(34-35-38)22-14-31-37(4)17(22)2)26(39)33-21-12-19(27(28,29)30)11-20(13-21)32-25-6-5-9-36(25)3/h7-8,10-15H,5-6,9H2,1-4H3,(H,33,39)/b32-25+
InChIKeyWVWJIPGQFYSRPF-WGPBWIAQSA-N
MW536.56 g/mol
LogP5.31
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366510) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366510
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(/N=C3\CCCN3C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H27F3N8O/c1-16-7-8-18(10-24(16)38-15-23(34-35-38)22-14-31-37(4)17(22)2)26(39)33-21-12-19(27(28,29)30)11-20(13-21)32-25-6-5-9-36(25)3/h7-8,10-15H,5-6,9H2,1-4H3,(H,33,39)/b32-25+
InChIKeyWVWJIPGQFYSRPF-WGPBWIAQSA-N
XLogP5.31
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.31
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]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58366510) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(/N=C3\CCCN3C)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-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WVWJIPGQFYSRPF-WGPBWIAQSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-16-7-8-18(10-24(16)38-15-23(34-35-38)22-14-31-37(4)17(22)2)26(39)33-21-12-19(27(28,29)30)11-20(13-21)32-25-6-5-9-36(25)3/h7-8,10-15H,5-6,9H2,1-4H3,(H,33,39)/b32-25+.
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.31, 5 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]-4-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).