3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H25F3N8O2 — CID 58366341

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N3CCOCC3)n2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C25H25F3N8O2/c1-15-4-5-17(10-21(15)36-14-20(32-33-36)19-13-29-34(3)16(19)2)24(37)31-22-11-18(25(26,27)28)12-23(30-22)35-6-8-38-9-7-35/h4-5,10-14H,6-9H2,1-3H3,(H,30,31,37)
InChIKeyFSXLGIXIORDLNT-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.79
Rot. Bonds5

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 58366341) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID58366341
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N3CCOCC3)n2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C25H25F3N8O2/c1-15-4-5-17(10-21(15)36-14-20(32-33-36)19-13-29-34(3)16(19)2)24(37)31-22-11-18(25(26,27)28)12-23(30-22)35-6-8-38-9-7-35/h4-5,10-14H,6-9H2,1-3H3,(H,30,31,37)
InChIKeyFSXLGIXIORDLNT-UHFFFAOYSA-N
XLogP3.79
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 58366341) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(N3CCOCC3)n2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FSXLGIXIORDLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-15-4-5-17(10-21(15)36-14-20(32-33-36)19-13-29-34(3)16(19)2)24(37)31-22-11-18(25(26,27)28)12-23(30-22)35-6-8-38-9-7-35/h4-5,10-14H,6-9H2,1-3H3,(H,30,31,37).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 526.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 58366341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).