4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C28H27F3N6O3 — CID 58366339

IUPAC4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H27F3N6O3/c1-19-4-5-20(15-25(19)37-18-24(34-35-37)21-3-2-8-32-17-21)27(38)33-23-16-22(28(29,30)31)6-7-26(23)40-14-11-36-9-12-39-13-10-36/h2-8,15-18H,9-14H2,1H3,(H,33,38)
InChIKeyVYNMQIGKDBNMOD-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.62
Rot. Bonds8

About 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58366339) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID58366339
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H27F3N6O3/c1-19-4-5-20(15-25(19)37-18-24(34-35-37)21-3-2-8-32-17-21)27(38)33-23-16-22(28(29,30)31)6-7-26(23)40-14-11-36-9-12-39-13-10-36/h2-8,15-18H,9-14H2,1H3,(H,33,38)
InChIKeyVYNMQIGKDBNMOD-UHFFFAOYSA-N
XLogP4.62
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58366339) is 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCN2CCOCC2)cc1-n1cc(-c2cccnc2)nn1.
What is the InChIKey of 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is VYNMQIGKDBNMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-19-4-5-20(15-25(19)37-18-24(34-35-37)21-3-2-8-32-17-21)27(38)33-23-16-22(28(29,30)31)6-7-26(23)40-14-11-36-9-12-39-13-10-36/h2-8,15-18H,9-14H2,1H3,(H,33,38).
What are the key properties of 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 552.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).