5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C28H27F3N6O3 — CID 175151125

IUPAC5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2C(F)(F)F)ncn1)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C28H27F3N6O3/c29-28(30,31)22-9-8-20(40-12-10-19-7-4-11-39-16-19)14-21(22)23-15-24(33-17-32-23)35-27(38)26-34-25(36-37-26)13-18-5-2-1-3-6-18/h1-3,5-6,8-9,14-15,17,19H,4,7,10-13,16H2,(H,34,36,37)(H,32,33,35,38)
InChIKeyNZPUMAKTJSTOLR-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.32
Rot. Bonds9

About 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 175151125) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID175151125
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2C(F)(F)F)ncn1)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C28H27F3N6O3/c29-28(30,31)22-9-8-20(40-12-10-19-7-4-11-39-16-19)14-21(22)23-15-24(33-17-32-23)35-27(38)26-34-25(36-37-26)13-18-5-2-1-3-6-18/h1-3,5-6,8-9,14-15,17,19H,4,7,10-13,16H2,(H,34,36,37)(H,32,33,35,38)
InChIKeyNZPUMAKTJSTOLR-UHFFFAOYSA-N
XLogP5.32
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 175151125) is 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2C(F)(F)F)ncn1)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is NZPUMAKTJSTOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c29-28(30,31)22-9-8-20(40-12-10-19-7-4-11-39-16-19)14-21(22)23-15-24(33-17-32-23)35-27(38)26-34-25(36-37-26)13-18-5-2-1-3-6-18/h1-3,5-6,8-9,14-15,17,19H,4,7,10-13,16H2,(H,34,36,37)(H,32,33,35,38).
What are the key properties of 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175151125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).