5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide

C26H27N5O2 — CID 11546698

IUPAC5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C26H27N5O2/c1-17-8-10-20(14-23(17)31-16-22(29-30-31)18-7-6-12-27-15-18)28-25(32)21-13-19(26(2,3)4)9-11-24(21)33-5/h6-16H,1-5H3,(H,28,32)
InChIKeyWIXGKGBTPPCWIW-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.20
Rot. Bonds5

About 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide

5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide (PubChem CID 11546698) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide
PubChem CID11546698
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
InChIInChI=1S/C26H27N5O2/c1-17-8-10-20(14-23(17)31-16-22(29-30-31)18-7-6-12-27-15-18)28-25(32)21-13-19(26(2,3)4)9-11-24(21)33-5/h6-16H,1-5H3,(H,28,32)
InChIKeyWIXGKGBTPPCWIW-UHFFFAOYSA-N
XLogP5.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide?
The IUPAC name of 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide (CID 11546698) is 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide?
The canonical SMILES for 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide is COc1ccc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1.
What is the InChIKey of 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide?
The InChIKey is WIXGKGBTPPCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-8-10-20(14-23(17)31-16-22(29-30-31)18-7-6-12-27-15-18)28-25(32)21-13-19(26(2,3)4)9-11-24(21)33-5/h6-16H,1-5H3,(H,28,32).
What are the key properties of 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide?
5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide has a molecular weight of 441.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-N-[4-methyl-3-(4-pyridin-3-yltriazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 11546698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).