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

C21H23F2N3O5 — CID 40777874

IUPAC2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
InChIInChI=1S/C21H23F2N3O5/c22-13-6-4-12(5-7-13)10-24-18(27)9-16-19(28)20(29)17(31-16)11-25-21(30)26-15-3-1-2-14(23)8-15/h1-8,16-17,19-20,28-29H,9-11H2,(H,24,27)(H2,25,26,30)/t16-,17+,19-,20+/m0/s1
InChIKeyQASJFSJDFWJLLE-KVPLUYHFSA-N
MW435.43 g/mol
LogP1.28
Rot. Bonds7

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

2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 40777874) has the molecular formula C21H23F2N3O5 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID40777874
Molecular FormulaC21H23F2N3O5
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
InChIInChI=1S/C21H23F2N3O5/c22-13-6-4-12(5-7-13)10-24-18(27)9-16-19(28)20(29)17(31-16)11-25-21(30)26-15-3-1-2-14(23)8-15/h1-8,16-17,19-20,28-29H,9-11H2,(H,24,27)(H2,25,26,30)/t16-,17+,19-,20+/m0/s1
InChIKeyQASJFSJDFWJLLE-KVPLUYHFSA-N
XLogP1.28
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 40777874) is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is QASJFSJDFWJLLE-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H23F2N3O5/c22-13-6-4-12(5-7-13)10-24-18(27)9-16-19(28)20(29)17(31-16)11-25-21(30)26-15-3-1-2-14(23)8-15/h1-8,16-17,19-20,28-29H,9-11H2,(H,24,27)(H2,25,26,30)/t16-,17+,19-,20+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 435.43 g/mol, XLogP of 1.28, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 40777874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).