3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H30F3N7O3 — CID 58367081

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCOCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C28H30F3N7O3/c1-17-5-6-19(12-25(17)38-16-24(34-35-38)22-14-32-36(3)18(22)2)27(39)33-23-13-21(28(29,30)31)11-20(26(23)40-4)15-37-7-9-41-10-8-37/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,33,39)
InChIKeyVGRUNYCDTZUVHS-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.40
Rot. Bonds7

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58367081) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58367081
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCOCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C28H30F3N7O3/c1-17-5-6-19(12-25(17)38-16-24(34-35-38)22-14-32-36(3)18(22)2)27(39)33-23-13-21(28(29,30)31)11-20(26(23)40-4)15-37-7-9-41-10-8-37/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,33,39)
InChIKeyVGRUNYCDTZUVHS-UHFFFAOYSA-N
XLogP4.40
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.40
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]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58367081) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CCOCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is VGRUNYCDTZUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-17-5-6-19(12-25(17)38-16-24(34-35-38)22-14-32-36(3)18(22)2)27(39)33-23-13-21(28(29,30)31)11-20(26(23)40-4)15-37-7-9-41-10-8-37/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,33,39).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 569.59 g/mol, XLogP of 4.40, 7 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]-N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58367081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).