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

C28H33F3N6O3 — CID 175359483

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

5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 175359483) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 175359483
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: 5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: O=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2C(F)(F)F)ncn1)c1n[nH]c(CC2CCCCC2)n1
• InChI: InChI=1S/C28H33F3N6O3/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/h8-9,14-15,17-19H,1-7,10-13,16H2,(H,34,36,37)(H,32,33,35,38)
• InChIKey: FOAWJWCADNUEHB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-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-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 175359483) is 5-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is FOAWJWCADNUEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3/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/h8-9,14-15,17-19H,1-7,10-13,16H2,(H,34,36,37)(H,32,33,35,38).

What are the key properties of 5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

5-(cyclohexylmethyl)-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 558.61 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexylmethyl)-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 175359483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).