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

C22H26FN3O5 — CID 25390214

IUPACN-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26FN3O5/c1-26(13-14-6-3-2-4-7-14)19(27)11-17-20(28)21(29)18(31-17)12-24-22(30)25-16-9-5-8-15(23)10-16/h2-10,17-18,20-21,28-29H,11-13H2,1H3,(H2,24,25,30)/t17-,18+,20-,21+/m0/s1
InChIKeyUDHVVUHZNYYJEF-IZZBFERCSA-N
MW431.46 g/mol
LogP1.49
Rot. Bonds7

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

N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (PubChem CID 25390214) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
PubChem CID25390214
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26FN3O5/c1-26(13-14-6-3-2-4-7-14)19(27)11-17-20(28)21(29)18(31-17)12-24-22(30)25-16-9-5-8-15(23)10-16/h2-10,17-18,20-21,28-29H,11-13H2,1H3,(H2,24,25,30)/t17-,18+,20-,21+/m0/s1
InChIKeyUDHVVUHZNYYJEF-IZZBFERCSA-N
XLogP1.49
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
CID 40777898
N-[[4-(dimethylamino)phenyl]methyl]-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanamide
CID 46903766
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-3-yl]methyl]benzamide
CID 118652220
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide
CID 118652242
N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390297
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 25390339
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 25390466
2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744660
1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea
CID 28962327
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 40777828
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40777837
1-[[(2R,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 40777869

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (CID 25390214) is N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The InChIKey is UDHVVUHZNYYJEF-IZZBFERCSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-26(13-14-6-3-2-4-7-14)19(27)11-17-20(28)21(29)18(31-17)12-24-22(30)25-16-9-5-8-15(23)10-16/h2-10,17-18,20-21,28-29H,11-13H2,1H3,(H2,24,25,30)/t17-,18+,20-,21+/m0/s1.
What are the key properties of N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide has a molecular weight of 431.46 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 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-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is sourced from PubChem (CID 25390214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).