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

C22H25FN2O6 — CID 162857829

IUPACN-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H25FN2O6/c1-30-16-8-4-14(5-9-16)22(29)25-12-18-21(28)20(27)17(31-18)10-19(26)24-11-13-2-6-15(23)7-3-13/h2-9,17-18,20-21,27-28H,10-12H2,1H3,(H,24,26)(H,25,29)/t17-,18-,20-,21+/m0/s1
InChIKeyNCXSCKJCINBOKL-JYAXBFRTSA-N
MW432.45 g/mol
LogP0.76
Rot. Bonds8

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

N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide (PubChem CID 162857829) has the molecular formula C22H25FN2O6 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
PubChem CID162857829
Molecular FormulaC22H25FN2O6
Molecular Weight432.45 g/mol
Exact Mass432.17
IUPAC NameN-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H25FN2O6/c1-30-16-8-4-14(5-9-16)22(29)25-12-18-21(28)20(27)17(31-18)10-19(26)24-11-13-2-6-15(23)7-3-13/h2-9,17-18,20-21,27-28H,10-12H2,1H3,(H,24,26)(H,25,29)/t17-,18-,20-,21+/m0/s1
InChIKeyNCXSCKJCINBOKL-JYAXBFRTSA-N
XLogP0.76
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390109
methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate
CID 163132528
N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 40781651
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26744664
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
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
N-[(4-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzamide
CID 3311699
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
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
CID 162808102

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide (CID 162857829) is N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is NCXSCKJCINBOKL-JYAXBFRTSA-N. The full InChI is InChI=1S/C22H25FN2O6/c1-30-16-8-4-14(5-9-16)22(29)25-12-18-21(28)20(27)17(31-18)10-19(26)24-11-13-2-6-15(23)7-3-13/h2-9,17-18,20-21,27-28H,10-12H2,1H3,(H,24,26)(H,25,29)/t17-,18-,20-,21+/m0/s1.
What are the key properties of N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide?
N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 432.45 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 162857829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).