(3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

C26H27FN6O5S — CID 159062719

About (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol

(3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (PubChem CID 159062719) has the molecular formula C26H27FN6O5S and a molecular weight of 554.60 g/mol. Its IUPAC name is (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• PubChem CID: 159062719
• Molecular Formula: C26H27FN6O5S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1ccccc1
• InChI: InChI=1S/C26H27FN6O5S/c1-37-21-9-6-10-22(38-2)24(21)33-23(30-31-25(33)17-7-4-3-5-8-17)16-39(35,36)20-11-19(34)14-32(15-20)26-28-12-18(27)13-29-26/h3-10,12-13,19-20,34H,11,14-16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: JYRBTOICCOEWBJ-UXHICEINSA-N
• XLogP: 2.44
• TPSA: 132.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The IUPAC name of (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol (CID 159062719) is (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol.

What is the SMILES notation for (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The canonical SMILES for (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H]2C[C@@H](O)CN(c3ncc(F)cn3)C2)nnc1-c1ccccc1.

What is the InChIKey of (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

The InChIKey is JYRBTOICCOEWBJ-UXHICEINSA-N. The full InChI is InChI=1S/C26H27FN6O5S/c1-37-21-9-6-10-22(38-2)24(21)33-23(30-31-25(33)17-7-4-3-5-8-17)16-39(35,36)20-11-19(34)14-32(15-20)26-28-12-18(27)13-29-26/h3-10,12-13,19-20,34H,11,14-16H2,1-2H3/t19-,20+/m1/s1.

What are the key properties of (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol?

(3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol has a molecular weight of 554.60 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoropyrimidin-2-yl)piperidin-3-ol is sourced from PubChem (CID 159062719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).