1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea

C24H28FN5O4 — CID 54642467

About 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea

1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 54642467) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
• PubChem CID: 54642467
• Molecular Formula: C24H28FN5O4
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.21
• IUPAC Name: 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1
• InChI: InChI=1S/C24H28FN5O4/c1-33-17-8-6-16(7-9-17)26-24(32)27-21-11-10-18(34-23(21)15-31)12-13-30-14-22(28-29-30)19-4-2-3-5-20(19)25/h2-9,14,18,21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t18-,21+,23-/m0/s1
• InChIKey: RHKONGSZIWJHSQ-ZEYPLWLESA-N
• XLogP: 3.21
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea (CID 54642467) is 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4F)nn3)O[C@H]2CO)cc1.

What is the InChIKey of 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea?

The InChIKey is RHKONGSZIWJHSQ-ZEYPLWLESA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-33-17-8-6-16(7-9-17)26-24(32)27-21-11-10-18(34-23(21)15-31)12-13-30-14-22(28-29-30)19-4-2-3-5-20(19)25/h2-9,14,18,21,23,31H,10-13,15H2,1H3,(H2,26,27,32)/t18-,21+,23-/m0/s1.

What are the key properties of 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea?

1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 469.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 54642467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).