2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide

C22H26FN3O4 — CID 54644413

IUPAC2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
SMILESO=C(Nc1ccccc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO
InChIInChI=1S/C22H26FN3O4/c23-18-9-5-4-8-17(18)21(28)24-13-12-16-10-11-19(20(14-27)30-16)26-22(29)25-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20+/m1/s1
InChIKeyWGZOZTWGDONNAT-AHRSYUTCSA-N
MW415.47 g/mol
LogP2.68
Rot. Bonds7

About 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide

2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide (PubChem CID 54644413) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
PubChem CID54644413
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
SMILESO=C(Nc1ccccc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO
InChIInChI=1S/C22H26FN3O4/c23-18-9-5-4-8-17(18)21(28)24-13-12-16-10-11-19(20(14-27)30-16)26-22(29)25-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20+/m1/s1
InChIKeyWGZOZTWGDONNAT-AHRSYUTCSA-N
XLogP2.68
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54641877
1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644225
1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644226
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644219
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641048
N-[2-[(2S,5S,6S)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641045
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide (CID 54644413) is 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide is O=C(Nc1ccccc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO.
What is the InChIKey of 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide?
The InChIKey is WGZOZTWGDONNAT-AHRSYUTCSA-N. The full InChI is InChI=1S/C22H26FN3O4/c23-18-9-5-4-8-17(18)21(28)24-13-12-16-10-11-19(20(14-27)30-16)26-22(29)25-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20+/m1/s1.
What are the key properties of 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide?
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide is sourced from PubChem (CID 54644413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).