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

C19H27FN2O4 — CID 28962364

IUPAC3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H27FN2O4/c1-12-5-7-22(8-6-12)17-15(26-16(11-23)18(17)24)10-21-19(25)13-3-2-4-14(20)9-13/h2-4,9,12,15-18,23-24H,5-8,10-11H2,1H3,(H,21,25)/t15-,16+,17+,18-/m1/s1
InChIKeyYTCKRZCJZAGSFT-VSZNYVQBSA-N
MW366.43 g/mol
LogP0.78
Rot. Bonds5

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

3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide (PubChem CID 28962364) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
PubChem CID28962364
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H27FN2O4/c1-12-5-7-22(8-6-12)17-15(26-16(11-23)18(17)24)10-21-19(25)13-3-2-4-14(20)9-13/h2-4,9,12,15-18,23-24H,5-8,10-11H2,1H3,(H,21,25)/t15-,16+,17+,18-/m1/s1
InChIKeyYTCKRZCJZAGSFT-VSZNYVQBSA-N
XLogP0.78
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11243053
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CID 57327913
N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168282777
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CID 168297118
4-methyl-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168297565
N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
CID 137439790
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-fluorobenzamide
CID 137439793
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-fluorobenzamide
CID 137439826
N-[5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethyl]-2-fluoro-benzamide
CID 5275929

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide (CID 28962364) is 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide is CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?
The InChIKey is YTCKRZCJZAGSFT-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-12-5-7-22(8-6-12)17-15(26-16(11-23)18(17)24)10-21-19(25)13-3-2-4-14(20)9-13/h2-4,9,12,15-18,23-24H,5-8,10-11H2,1H3,(H,21,25)/t15-,16+,17+,18-/m1/s1.
What are the key properties of 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide?
3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide has a molecular weight of 366.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28962364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).