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

C22H31F3N4O5 — CID 54639223

IUPACN-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1
InChIInChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m1/s1
InChIKeyLVBUYUBXUUEMDY-GUDVDZBRSA-N
MW488.51 g/mol
LogP1.57
Rot. Bonds8

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

N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (PubChem CID 54639223) has the molecular formula C22H31F3N4O5 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
PubChem CID54639223
Molecular FormulaC22H31F3N4O5
Molecular Weight488.51 g/mol
Exact Mass488.22
IUPAC NameN-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1
InChIInChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m1/s1
InChIKeyLVBUYUBXUUEMDY-GUDVDZBRSA-N
XLogP1.57
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54641809
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54640752
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54641966
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54642292
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54641526
N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639009
N-[2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639005
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (CID 54639223) is N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1.
What is the InChIKey of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The InChIKey is LVBUYUBXUUEMDY-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m1/s1.
What are the key properties of N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide has a molecular weight of 488.51 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 54639223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).