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

C23H27ClFN3O4 — CID 28961360

IUPAC3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H27ClFN3O4/c24-17-12-15(6-7-18(17)25)23(31)26-13-19-21(22(30)20(14-29)32-19)28-10-8-27(9-11-28)16-4-2-1-3-5-16/h1-7,12,19-22,29-30H,8-11,13-14H2,(H,26,31)/t19-,20+,21+,22-/m1/s1
InChIKeySCRRAVKULRVADD-CLAROIROSA-N
MW463.94 g/mol
LogP1.52
Rot. Bonds6

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

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide (PubChem CID 28961360) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
PubChem CID28961360
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H27ClFN3O4/c24-17-12-15(6-7-18(17)25)23(31)26-13-19-21(22(30)20(14-29)32-19)28-10-8-27(9-11-28)16-4-2-1-3-5-16/h1-7,12,19-22,29-30H,8-11,13-14H2,(H,26,31)/t19-,20+,21+,22-/m1/s1
InChIKeySCRRAVKULRVADD-CLAROIROSA-N
XLogP1.52
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
6-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-N-(4-fluorophenyl)-4-oxo-quinoline-3-carboxamide
CID 155925312
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)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 28961346
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]benzamide
CID 28961532
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961851
3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961852
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961888
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 28961907
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 28961966
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 38026787
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 40777958

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide (CID 28961360) is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
The InChIKey is SCRRAVKULRVADD-CLAROIROSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c24-17-12-15(6-7-18(17)25)23(31)26-13-19-21(22(30)20(14-29)32-19)28-10-8-27(9-11-28)16-4-2-1-3-5-16/h1-7,12,19-22,29-30H,8-11,13-14H2,(H,26,31)/t19-,20+,21+,22-/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide has a molecular weight of 463.94 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).