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

C18H25ClFN3O4 — CID 28961635

IUPAC3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H25ClFN3O4/c1-22-4-6-23(7-5-22)16-14(27-15(10-24)17(16)25)9-21-18(26)11-2-3-13(20)12(19)8-11/h2-3,8,14-17,24-25H,4-7,9-10H2,1H3,(H,21,26)/t14-,15+,16+,17-/m1/s1
InChIKeyLVJABNVXWIOAOP-LTIDMASMSA-N
MW401.87 g/mol
LogP-0.05
Rot. Bonds5

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

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide (PubChem CID 28961635) has the molecular formula C18H25ClFN3O4 and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-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-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
PubChem CID28961635
Molecular FormulaC18H25ClFN3O4
Molecular Weight401.87 g/mol
Exact Mass401.15
IUPAC Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H25ClFN3O4/c1-22-4-6-23(7-5-22)16-14(27-15(10-24)17(16)25)9-21-18(26)11-2-3-13(20)12(19)8-11/h2-3,8,14-17,24-25H,4-7,9-10H2,1H3,(H,21,26)/t14-,15+,16+,17-/m1/s1
InChIKeyLVJABNVXWIOAOP-LTIDMASMSA-N
XLogP-0.05
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 162924683
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28961642
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118680
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide
CID 74737076
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]benzamide
CID 28962095
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577786
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 163056883
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 51136975
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 28962252
2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 75614977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-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-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide (CID 28961635) is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide is CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
The InChIKey is LVJABNVXWIOAOP-LTIDMASMSA-N. The full InChI is InChI=1S/C18H25ClFN3O4/c1-22-4-6-23(7-5-22)16-14(27-15(10-24)17(16)25)9-21-18(26)11-2-3-13(20)12(19)8-11/h2-3,8,14-17,24-25H,4-7,9-10H2,1H3,(H,21,26)/t14-,15+,16+,17-/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide has a molecular weight of 401.87 g/mol, XLogP of -0.05, 5 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-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).