2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide

C23H28FN3O5 — CID 54641877

IUPAC2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1
InChIInChI=1S/C23H28FN3O5/c1-31-16-8-6-15(7-9-16)26-23(30)27-20-11-10-17(32-21(20)14-28)12-13-25-22(29)18-4-2-3-5-19(18)24/h2-9,17,20-21,28H,10-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,20+,21+/m0/s1
InChIKeyXJJMOYLBPQNSEP-IOMROCGXSA-N
MW445.49 g/mol
LogP2.68
Rot. Bonds8

About 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide

2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide (PubChem CID 54641877) has the molecular formula C23H28FN3O5 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
PubChem CID54641877
Molecular FormulaC23H28FN3O5
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1
InChIInChI=1S/C23H28FN3O5/c1-31-16-8-6-15(7-9-16)26-23(30)27-20-11-10-17(32-21(20)14-28)12-13-25-22(29)18-4-2-3-5-19(18)24/h2-9,17,20-21,28H,10-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,20+,21+/m0/s1
InChIKeyXJJMOYLBPQNSEP-IOMROCGXSA-N
XLogP2.68
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644413
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639940
3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640695
N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54641809
1-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642461
1-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54642467
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54644052

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide (CID 54641877) is 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide is COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1.
What is the InChIKey of 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
The InChIKey is XJJMOYLBPQNSEP-IOMROCGXSA-N. The full InChI is InChI=1S/C23H28FN3O5/c1-31-16-8-6-15(7-9-16)26-23(30)27-20-11-10-17(32-21(20)14-28)12-13-25-22(29)18-4-2-3-5-19(18)24/h2-9,17,20-21,28H,10-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,20+,21+/m0/s1.
What are the key properties of 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide?
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide has a molecular weight of 445.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide is sourced from PubChem (CID 54641877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).