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

C22H32F2N4O5 — CID 54641420

IUPAC2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C22H32F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2,4,12,16,18,20,29H,1,3,5-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18+,20+/m0/s1
InChIKeyNMJCGGDCVBJZJZ-ILZDJORESA-N
MW470.52 g/mol
LogP1.22
Rot. Bonds9

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

2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 54641420) has the molecular formula C22H32F2N4O5 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID54641420
Molecular FormulaC22H32F2N4O5
Molecular Weight470.52 g/mol
Exact Mass470.23
IUPAC Name2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCCCN1CCOCC1
InChIInChI=1S/C22H32F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2,4,12,16,18,20,29H,1,3,5-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18+,20+/m0/s1
InChIKeyNMJCGGDCVBJZJZ-ILZDJORESA-N
XLogP1.22
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,5S,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54641424
2-[(2R,5S,6R)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-phenylacetamide
CID 54644592
2-[(2R,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54639244
N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643355
N-[2-[(2S,5S,6R)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643354
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643188
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
N-[(4-chlorophenyl)methyl]-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644445
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644449
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54640752
N-[2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54639527
2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide
CID 54643037

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 54641420) is 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCCCN1CCOCC1.
What is the InChIKey of 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is NMJCGGDCVBJZJZ-ILZDJORESA-N. The full InChI is InChI=1S/C22H32F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2,4,12,16,18,20,29H,1,3,5-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18+,20+/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 470.52 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6S)-5-[(2,5-difluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 54641420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).