N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide

C21H31FN4O5 — CID 54643355

About N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide

N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (PubChem CID 54643355) has the molecular formula C21H31FN4O5 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
• PubChem CID: 54643355
• Molecular Formula: C21H31FN4O5
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.23
• IUPAC Name: N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
• SMILES: O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1
• InChI: InChI=1S/C21H31FN4O5/c22-15-1-3-16(4-2-15)24-21(29)25-18-6-5-17(31-19(18)14-27)7-8-23-20(28)13-26-9-11-30-12-10-26/h1-4,17-19,27H,5-14H2,(H,23,28)(H2,24,25,29)/t17-,18-,19+/m0/s1
• InChIKey: XZLDFLWEGJHQAZ-GBESFXJTSA-N
• XLogP: 0.69
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (CID 54643355) is N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1.

What is the InChIKey of N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?

The InChIKey is XZLDFLWEGJHQAZ-GBESFXJTSA-N. The full InChI is InChI=1S/C21H31FN4O5/c22-15-1-3-16(4-2-15)24-21(29)25-18-6-5-17(31-19(18)14-27)7-8-23-20(28)13-26-9-11-30-12-10-26/h1-4,17-19,27H,5-14H2,(H,23,28)(H2,24,25,29)/t17-,18-,19+/m0/s1.

What are the key properties of N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?

N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide has a molecular weight of 438.50 g/mol, XLogP of 0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 54643355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).