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

C28H27F3N6O2 — CID 58366817

IUPAC4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H27F3N6O2/c1-19-6-7-20(15-25(19)37-18-24(34-35-37)21-5-4-10-32-17-21)27(38)33-22-8-9-26(23(16-22)28(29,30)31)39-14-13-36-11-2-3-12-36/h4-10,15-18H,2-3,11-14H2,1H3,(H,33,38)
InChIKeyFRHQWCSJPOBGTA-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.38
Rot. Bonds8

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

4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366817) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID58366817
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H27F3N6O2/c1-19-6-7-20(15-25(19)37-18-24(34-35-37)21-5-4-10-32-17-21)27(38)33-22-8-9-26(23(16-22)28(29,30)31)39-14-13-36-11-2-3-12-36/h4-10,15-18H,2-3,11-14H2,1H3,(H,33,38)
InChIKeyFRHQWCSJPOBGTA-UHFFFAOYSA-N
XLogP5.38
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide (CID 58366817) is 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1.
What is the InChIKey of 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FRHQWCSJPOBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-19-6-7-20(15-25(19)37-18-24(34-35-37)21-5-4-10-32-17-21)27(38)33-22-8-9-26(23(16-22)28(29,30)31)39-14-13-36-11-2-3-12-36/h4-10,15-18H,2-3,11-14H2,1H3,(H,33,38).
What are the key properties of 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).