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

C23H25F4N3O4 — CID 54644121

IUPACN-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
SMILESO=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1
InChIInChI=1S/C23H25F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-7,10,18-20,31H,8-9,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19-,20+/m0/s1
InChIKeyRFEDLANRFSTBCR-SLFFLAALSA-N
MW483.46 g/mol
LogP3.58
Rot. Bonds7

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

N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide (PubChem CID 54644121) has the molecular formula C23H25F4N3O4 and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
PubChem CID54644121
Molecular FormulaC23H25F4N3O4
Molecular Weight483.46 g/mol
Exact Mass483.18
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
SMILESO=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1
InChIInChI=1S/C23H25F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-7,10,18-20,31H,8-9,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19-,20+/m0/s1
InChIKeyRFEDLANRFSTBCR-SLFFLAALSA-N
XLogP3.58
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644119
N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54638746
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 54641804
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54640752
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54642012
N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644952
N-(cyclohexylmethyl)-2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644951
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54641526
N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54644104
2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54644539
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide (CID 54644121) is N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(2S,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)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?
The InChIKey is RFEDLANRFSTBCR-SLFFLAALSA-N. The full InChI is InChI=1S/C23H25F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-7,10,18-20,31H,8-9,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19-,20+/m0/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide?
N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide has a molecular weight of 483.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54644121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).