N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

C22H27FN2O4 — CID 40781611

IUPACN-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H27FN2O4/c1-25(14-16-5-3-2-4-6-16)20(26)11-18-21(27)22(28)19(29-18)13-24-12-15-7-9-17(23)10-8-15/h2-10,18-19,21-22,24,27-28H,11-14H2,1H3/t18-,19+,21-,22+/m0/s1
InChIKeyUDPWHNLLDZULME-YUVXSKOASA-N
MW402.47 g/mol
LogP1.45
Rot. Bonds8

About N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (PubChem CID 40781611) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
PubChem CID40781611
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC NameN-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H27FN2O4/c1-25(14-16-5-3-2-4-6-16)20(26)11-18-21(27)22(28)19(29-18)13-24-12-15-7-9-17(23)10-8-15/h2-10,18-19,21-22,24,27-28H,11-14H2,1H3/t18-,19+,21-,22+/m0/s1
InChIKeyUDPWHNLLDZULME-YUVXSKOASA-N
XLogP1.45
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide
CID 46888141
2-[(3R,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 53382786
N-[[(2S,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652040
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652138
N-[[(3S,4R,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652227
(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 10426919
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 25390172
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390179
N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
CID 25390190
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 25390214

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (CID 40781611) is N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The InChIKey is UDPWHNLLDZULME-YUVXSKOASA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-25(14-16-5-3-2-4-6-16)20(26)11-18-21(27)22(28)19(29-18)13-24-12-15-7-9-17(23)10-8-15/h2-10,18-19,21-22,24,27-28H,11-14H2,1H3/t18-,19+,21-,22+/m0/s1.
What are the key properties of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide has a molecular weight of 402.47 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is sourced from PubChem (CID 40781611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).