N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide

C23H24F5N3O4 — CID 54638746

About N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide

N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide (PubChem CID 54638746) has the molecular formula C23H24F5N3O4 and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
• PubChem CID: 54638746
• Molecular Formula: C23H24F5N3O4
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19+,20-/m1/s1
• InChIKey: CXBDXCVDLXJCMX-HSALFYBXSA-N
• XLogP: 3.72
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide (CID 54638746) is N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide is O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cc(F)cc(F)c1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?

The InChIKey is CXBDXCVDLXJCMX-HSALFYBXSA-N. The full InChI is InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19+,20-/m1/s1.

What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?

N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide has a molecular weight of 501.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54638746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).