3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H26F3N7O2 — CID 25170767

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)Cc3ccco3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H26F3N7O2/c1-17-7-8-19(10-26(17)38-16-25(34-35-38)24-14-32-37(4)18(24)2)27(39)33-21-11-20(28(29,30)31)12-22(13-21)36(3)15-23-6-5-9-40-23/h5-14,16H,15H2,1-4H3,(H,33,39)
InChIKeyZYMFLURMWXGINM-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.79
Rot. Bonds7

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25170767) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID25170767
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)Cc3ccco3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H26F3N7O2/c1-17-7-8-19(10-26(17)38-16-25(34-35-38)24-14-32-37(4)18(24)2)27(39)33-21-11-20(28(29,30)31)12-22(13-21)36(3)15-23-6-5-9-40-23/h5-14,16H,15H2,1-4H3,(H,33,39)
InChIKeyZYMFLURMWXGINM-UHFFFAOYSA-N
XLogP5.79
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25170767) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)Cc3ccco3)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]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is ZYMFLURMWXGINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-17-7-8-19(10-26(17)38-16-25(34-35-38)24-14-32-37(4)18(24)2)27(39)33-21-11-20(28(29,30)31)12-22(13-21)36(3)15-23-6-5-9-40-23/h5-14,16H,15H2,1-4H3,(H,33,39).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 549.56 g/mol, XLogP of 5.79, 7 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-[furan-2-ylmethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25170767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).