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

C28H30F3N7O3 — CID 58366909

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCCC2)cc(OC(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C28H30F3N7O3/c1-17-7-8-19(12-25(17)38-16-24(34-35-38)22-14-32-36(3)18(22)2)27(39)33-23-13-21(41-28(29,30)31)11-20(26(23)40-4)15-37-9-5-6-10-37/h7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,33,39)
InChIKeyCWPINDUUORNEFA-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.04
Rot. Bonds8

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide (PubChem CID 58366909) 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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide
PubChem CID58366909
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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCCC2)cc(OC(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C28H30F3N7O3/c1-17-7-8-19(12-25(17)38-16-24(34-35-38)22-14-32-36(3)18(22)2)27(39)33-23-13-21(41-28(29,30)31)11-20(26(23)40-4)15-37-9-5-6-10-37/h7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,33,39)
InChIKeyCWPINDUUORNEFA-UHFFFAOYSA-N
XLogP5.04
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.04
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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide (CID 58366909) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide is COc1c(CN2CCCC2)cc(OC(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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
The InChIKey is CWPINDUUORNEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-17-7-8-19(12-25(17)38-16-24(34-35-38)22-14-32-36(3)18(22)2)27(39)33-23-13-21(41-28(29,30)31)11-20(26(23)40-4)15-37-9-5-6-10-37/h7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,33,39).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide has a molecular weight of 569.59 g/mol, XLogP of 5.04, 8 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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).