N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide

C22H25FN2O4 — CID 54642012

IUPACN-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccccc1
InChIInChI=1S/C22H25FN2O4/c23-17-8-4-7-16(11-17)22(28)25-19-10-9-18(29-20(19)14-26)12-21(27)24-13-15-5-2-1-3-6-15/h1-8,11,18-20,26H,9-10,12-14H2,(H,24,27)(H,25,28)/t18-,19-,20+/m1/s1
InChIKeyYYWVJIKCQJEWQE-AQNXPRMDSA-N
MW400.45 g/mol
LogP2.17
Rot. Bonds7

About N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide

N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide (PubChem CID 54642012) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
PubChem CID54642012
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
SMILESO=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccccc1
InChIInChI=1S/C22H25FN2O4/c23-17-8-4-7-16(11-17)22(28)25-19-10-9-18(29-20(19)14-26)12-21(27)24-13-15-5-2-1-3-6-15/h1-8,11,18-20,26H,9-10,12-14H2,(H,24,27)(H,25,28)/t18-,19-,20+/m1/s1
InChIKeyYYWVJIKCQJEWQE-AQNXPRMDSA-N
XLogP2.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide
CID 54639582
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643587
3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643591
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide
CID 54640485
3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]benzamide
CID 54640540
N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54644263
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644119
N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]acetamide
CID 54644121
N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641179
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54639078

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide (CID 54642012) is N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide is O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCc1ccccc1.
What is the InChIKey of N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
The InChIKey is YYWVJIKCQJEWQE-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H25FN2O4/c23-17-8-4-7-16(11-17)22(28)25-19-10-9-18(29-20(19)14-26)12-21(27)24-13-15-5-2-1-3-6-15/h1-8,11,18-20,26H,9-10,12-14H2,(H,24,27)(H,25,28)/t18-,19-,20+/m1/s1.
What are the key properties of N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide?
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide has a molecular weight of 400.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 54642012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).