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

C26H26F3N7O2 — CID 58366914

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H26F3N7O2/c1-16-4-5-18(12-24(16)36-15-22(32-33-36)20-14-30-34(3)17(20)2)25(37)31-21-13-19(26(27,28)29)6-7-23(21)35-8-10-38-11-9-35/h4-7,12-15H,8-11H2,1-3H3,(H,31,37)
InChIKeyKKUXVGLGDNMJCJ-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.39
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366914) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366914
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H26F3N7O2/c1-16-4-5-18(12-24(16)36-15-22(32-33-36)20-14-30-34(3)17(20)2)25(37)31-21-13-19(26(27,28)29)6-7-23(21)35-8-10-38-11-9-35/h4-7,12-15H,8-11H2,1-3H3,(H,31,37)
InChIKeyKKUXVGLGDNMJCJ-UHFFFAOYSA-N
XLogP4.39
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.39
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]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58366914) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KKUXVGLGDNMJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-16-4-5-18(12-24(16)36-15-22(32-33-36)20-14-30-34(3)17(20)2)25(37)31-21-13-19(26(27,28)29)6-7-23(21)35-8-10-38-11-9-35/h4-7,12-15H,8-11H2,1-3H3,(H,31,37).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 525.54 g/mol, XLogP of 4.39, 5 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-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).