3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide

C17H22ClFN2O4 — CID 28961532

IUPAC3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O4/c18-11-7-10(3-4-12(11)19)17(24)20-8-13-15(21-5-1-2-6-21)16(23)14(9-22)25-13/h3-4,7,13-16,22-23H,1-2,5-6,8-9H2,(H,20,24)/t13-,14+,15+,16-/m1/s1
InChIKeyVVYZTEQCBDCHPW-FXUDXRNXSA-N
MW372.82 g/mol
LogP0.79
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide (PubChem CID 28961532) has the molecular formula C17H22ClFN2O4 and a molecular weight of 372.82 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide
PubChem CID28961532
Molecular FormulaC17H22ClFN2O4
Molecular Weight372.82 g/mol
Exact Mass372.13
IUPAC Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFN2O4/c18-11-7-10(3-4-12(11)19)17(24)20-8-13-15(21-5-1-2-6-21)16(23)14(9-22)25-13/h3-4,7,13-16,22-23H,1-2,5-6,8-9H2,(H,20,24)/t13-,14+,15+,16-/m1/s1
InChIKeyVVYZTEQCBDCHPW-FXUDXRNXSA-N
XLogP0.79
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 50.79
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-[[(2R,3S,4R,5S)-5-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chlorobenzamide
CID 134417182
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961854
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)-3,4-dihydroxy-4-[(3-phenylpropanoylamino)methyl]oxolan-2-yl]methyl]benzamide
CID 118652229
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzamide
CID 28961332
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
CID 28961443

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide (CID 28961532) is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide?
The InChIKey is VVYZTEQCBDCHPW-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H22ClFN2O4/c18-11-7-10(3-4-12(11)19)17(24)20-8-13-15(21-5-1-2-6-21)16(23)14(9-22)25-13/h3-4,7,13-16,22-23H,1-2,5-6,8-9H2,(H,20,24)/t13-,14+,15+,16-/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide has a molecular weight of 372.82 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).