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

C20H22FN3O5 — CID 40777901

IUPAC2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C20H22FN3O5/c21-12-5-4-8-14(9-12)24-20(28)22-11-16-19(27)18(26)15(29-16)10-17(25)23-13-6-2-1-3-7-13/h1-9,15-16,18-19,26-27H,10-11H2,(H,23,25)(H2,22,24,28)/t15-,16+,18-,19+/m0/s1
InChIKeyIGSWHSRFDZYHLJ-OGWHTMIXSA-N
MW403.41 g/mol
LogP1.47
Rot. Bonds6

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

2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide (PubChem CID 40777901) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
PubChem CID40777901
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
SMILESO=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C20H22FN3O5/c21-12-5-4-8-14(9-12)24-20(28)22-11-16-19(27)18(26)15(29-16)10-17(25)23-13-6-2-1-3-7-13/h1-9,15-16,18-19,26-27H,10-11H2,(H,23,25)(H2,22,24,28)/t15-,16+,18-,19+/m0/s1
InChIKeyIGSWHSRFDZYHLJ-OGWHTMIXSA-N
XLogP1.47
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.47
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-phenylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide (CID 40777901) is 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide is O=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)Nc1ccccc1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide?
The InChIKey is IGSWHSRFDZYHLJ-OGWHTMIXSA-N. The full InChI is InChI=1S/C20H22FN3O5/c21-12-5-4-8-14(9-12)24-20(28)22-11-16-19(27)18(26)15(29-16)10-17(25)23-13-6-2-1-3-7-13/h1-9,15-16,18-19,26-27H,10-11H2,(H,23,25)(H2,22,24,28)/t15-,16+,18-,19+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide?
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide has a molecular weight of 403.41 g/mol, XLogP of 1.47, 6 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-phenylacetamide is sourced from PubChem (CID 40777901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).