1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea

C27H33F2N3O3 — CID 46244667

About 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea

1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea (PubChem CID 46244667) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea
• PubChem CID: 46244667
• Molecular Formula: C27H33F2N3O3
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.25
• IUPAC Name: 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea
• SMILES: CC(=O)c1cccc(NC(=O)N[C@@H]2[C@@H](F)CCO[C@@H]2CN2CCCC(Cc3ccccc3F)C2)c1
• InChI: InChI=1S/C27H33F2N3O3/c1-18(33)20-8-4-9-22(15-20)30-27(34)31-26-24(29)11-13-35-25(26)17-32-12-5-6-19(16-32)14-21-7-2-3-10-23(21)28/h2-4,7-10,15,19,24-26H,5-6,11-14,16-17H2,1H3,(H2,30,31,34)/t19?,24-,25+,26+/m0/s1
• InChIKey: SECZUSKWEQCESX-ZAZXJAEUSA-N
• XLogP: 4.60
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea?

The IUPAC name of 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea (CID 46244667) is 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea.

What is the SMILES notation for 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea?

The canonical SMILES for 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea is CC(=O)c1cccc(NC(=O)N[C@@H]2[C@@H](F)CCO[C@@H]2CN2CCCC(Cc3ccccc3F)C2)c1.

What is the InChIKey of 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea?

The InChIKey is SECZUSKWEQCESX-ZAZXJAEUSA-N. The full InChI is InChI=1S/C27H33F2N3O3/c1-18(33)20-8-4-9-22(15-20)30-27(34)31-26-24(29)11-13-35-25(26)17-32-12-5-6-19(16-32)14-21-7-2-3-10-23(21)28/h2-4,7-10,15,19,24-26H,5-6,11-14,16-17H2,1H3,(H2,30,31,34)/t19?,24-,25+,26+/m0/s1.

What are the key properties of 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea?

1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea has a molecular weight of 485.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-[(2R,3S,4S)-4-fluoro-2-[[3-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea is sourced from PubChem (CID 46244667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).