3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide

C20H26ClFN2O5 — CID 74737076

IUPAC3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide
SMILESCC1CCN(C(=O)CC2OC(CNC(=O)c3ccc(F)c(Cl)c3)C(O)C2O)CC1
InChIInChI=1S/C20H26ClFN2O5/c1-11-4-6-24(7-5-11)17(25)9-15-18(26)19(27)16(29-15)10-23-20(28)12-2-3-14(22)13(21)8-12/h2-3,8,11,15-16,18-19,26-27H,4-7,9-10H2,1H3,(H,23,28)
InChIKeyNKLHSABQDFSKQT-UHFFFAOYSA-N
MW428.89 g/mol
LogP1.35
Rot. Bonds5

About 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide

3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide (PubChem CID 74737076) has the molecular formula C20H26ClFN2O5 and a molecular weight of 428.89 g/mol. Its IUPAC name is 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide
PubChem CID74737076
Molecular FormulaC20H26ClFN2O5
Molecular Weight428.89 g/mol
Exact Mass428.15
IUPAC Name3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide
SMILESCC1CCN(C(=O)CC2OC(CNC(=O)c3ccc(F)c(Cl)c3)C(O)C2O)CC1
InChIInChI=1S/C20H26ClFN2O5/c1-11-4-6-24(7-5-11)17(25)9-15-18(26)19(27)16(29-15)10-23-20(28)12-2-3-14(22)13(21)8-12/h2-3,8,11,15-16,18-19,26-27H,4-7,9-10H2,1H3,(H,23,28)
InChIKeyNKLHSABQDFSKQT-UHFFFAOYSA-N
XLogP1.35
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide with MolForge

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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
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]furan-2-carboxamide
CID 162923536
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
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 25390237
N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40780658
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40778186
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
CID 82879015
3,4-difluoro-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 110901522
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
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
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide (CID 74737076) is 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide is CC1CCN(C(=O)CC2OC(CNC(=O)c3ccc(F)c(Cl)c3)C(O)C2O)CC1.
What is the InChIKey of 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide?
The InChIKey is NKLHSABQDFSKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O5/c1-11-4-6-24(7-5-11)17(25)9-15-18(26)19(27)16(29-15)10-23-20(28)12-2-3-14(22)13(21)8-12/h2-3,8,11,15-16,18-19,26-27H,4-7,9-10H2,1H3,(H,23,28).
What are the key properties of 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide?
3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide has a molecular weight of 428.89 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 74737076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).