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

C22H25FN2O5 — CID 25390190

IUPACN-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H25FN2O5/c1-13-2-6-15(7-3-13)22(29)25-12-18-21(28)20(27)17(30-18)10-19(26)24-11-14-4-8-16(23)9-5-14/h2-9,17-18,20-21,27-28H,10-12H2,1H3,(H,24,26)(H,25,29)/t17-,18+,20-,21+/m0/s1
InChIKeyXAJGRJMWRYTYNT-IZZBFERCSA-N
MW416.45 g/mol
LogP1.06
Rot. Bonds7

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

N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide (PubChem CID 25390190) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
PubChem CID25390190
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC NameN-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C22H25FN2O5/c1-13-2-6-15(7-3-13)22(29)25-12-18-21(28)20(27)17(30-18)10-19(26)24-11-14-4-8-16(23)9-5-14/h2-9,17-18,20-21,27-28H,10-12H2,1H3,(H,24,26)(H,25,29)/t17-,18+,20-,21+/m0/s1
InChIKeyXAJGRJMWRYTYNT-IZZBFERCSA-N
XLogP1.06
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(alpha-L-Fucopyranosyl)benzamide
CID 165416412
N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168282777
4-(trifluoromethyl)-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168297118
4-methyl-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168297565
N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 53382664
N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]benzamide
CID 155545409
N-[5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-fluoro-benzamide
CID 5275929
N-[[(2S,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652040
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652138
N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]-2-fluorobenzamide
CID 118652144

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide (CID 25390190) is N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide is Cc1ccc(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-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
The InChIKey is XAJGRJMWRYTYNT-IZZBFERCSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-13-2-6-15(7-3-13)22(29)25-12-18-21(28)20(27)17(30-18)10-19(26)24-11-14-4-8-16(23)9-5-14/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-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide?
N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide has a molecular weight of 416.45 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 25390190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).