N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide

C22H24ClFN2O5 — CID 40781617

IUPACN-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H24ClFN2O5/c1-26(12-13-5-3-2-4-6-13)19(27)10-17-20(28)21(29)18(31-17)11-25-22(30)14-7-8-16(24)15(23)9-14/h2-9,17-18,20-21,28-29H,10-12H2,1H3,(H,25,30)/t17-,18+,20-,21+/m0/s1
InChIKeyNKNILSPOQBNAEF-IZZBFERCSA-N
MW450.89 g/mol
LogP1.75
Rot. Bonds7

About N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide

N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide (PubChem CID 40781617) has the molecular formula C22H24ClFN2O5 and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide
PubChem CID40781617
Molecular FormulaC22H24ClFN2O5
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC NameN-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H24ClFN2O5/c1-26(12-13-5-3-2-4-6-13)19(27)10-17-20(28)21(29)18(31-17)11-25-22(30)14-7-8-16(24)15(23)9-14/h2-9,17-18,20-21,28-29H,10-12H2,1H3,(H,25,30)/t17-,18+,20-,21+/m0/s1
InChIKeyNKNILSPOQBNAEF-IZZBFERCSA-N
XLogP1.75
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
CID 118652045
N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3S,4R,5S)-5-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
CID 134417182
N-[[(3S,4R,5R)-5-(benzamidomethyl)-3,4-dihydroxyoxolan-3-yl]methyl]-2-chlorobenzamide
CID 137646607
2-chloro-N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 137649353
N-[[(2R,3R,4S)-4-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
CID 137649993
N-[[(2R,3R,4S)-4-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
CID 137654379
2-chloro-N-[[(2R,3R,4S)-4-[(cyclohexanecarbonylamino)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 137660626
N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]-2-fluorobenzamide
CID 118652144
2-chloro-N-[[(2R,3R,4S)-4-[[(4-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652192
2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[[(4-methylbenzoyl)amino]methyl]oxolan-2-yl]methyl]benzamide
CID 118652193
2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide
CID 118652229

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide (CID 40781617) is N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide is CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide?
The InChIKey is NKNILSPOQBNAEF-IZZBFERCSA-N. The full InChI is InChI=1S/C22H24ClFN2O5/c1-26(12-13-5-3-2-4-6-13)19(27)10-17-20(28)21(29)18(31-17)11-25-22(30)14-7-8-16(24)15(23)9-14/h2-9,17-18,20-21,28-29H,10-12H2,1H3,(H,25,30)/t17-,18+,20-,21+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide?
N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide has a molecular weight of 450.89 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 40781617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).