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

C22H27FN2O5 — CID 40781621

IUPAC2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2O[C@H](CNCc3ccc(F)cc3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H27FN2O5/c1-29-17-8-4-15(5-9-17)12-25-20(26)10-18-21(27)22(28)19(30-18)13-24-11-14-2-6-16(23)7-3-14/h2-9,18-19,21-22,24,27-28H,10-13H2,1H3,(H,25,26)/t18-,19+,21-,22+/m0/s1
InChIKeyRMOFQPBRCIQIGC-YUVXSKOASA-N
MW418.47 g/mol
LogP1.12
Rot. Bonds9

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

2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 40781621) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID40781621
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2O[C@H](CNCc3ccc(F)cc3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H27FN2O5/c1-29-17-8-4-15(5-9-17)12-25-20(26)10-18-21(27)22(28)19(30-18)13-24-11-14-2-6-16(23)7-3-14/h2-9,18-19,21-22,24,27-28H,10-13H2,1H3,(H,25,26)/t18-,19+,21-,22+/m0/s1
InChIKeyRMOFQPBRCIQIGC-YUVXSKOASA-N
XLogP1.12
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390109
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26744664
methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate
CID 163132528
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74451304
2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
2-[(2S,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716537
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744662
3-[(4-fluorophenyl)methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 109021164
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40777939
2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162931473
N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 40781651

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 40781621) is 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNCc3ccc(F)cc3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is RMOFQPBRCIQIGC-YUVXSKOASA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-29-17-8-4-15(5-9-17)12-25-20(26)10-18-21(27)22(28)19(30-18)13-24-11-14-2-6-16(23)7-3-14/h2-9,18-19,21-22,24,27-28H,10-13H2,1H3,(H,25,26)/t18-,19+,21-,22+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 418.47 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 40781621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).