N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide

C17H25FN2O3 — CID 125416906

IUPACN-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
SMILESCCCCN(C)C[C@@H]1OC[C@H](NC(=O)c2cccc(F)c2)[C@H]1O
InChIInChI=1S/C17H25FN2O3/c1-3-4-8-20(2)10-15-16(21)14(11-23-15)19-17(22)12-6-5-7-13(18)9-12/h5-7,9,14-16,21H,3-4,8,10-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m0/s1
InChIKeyIFSHBJQKFVVGRM-HRCADAONSA-N
MW324.40 g/mol
LogP1.42
Rot. Bonds7

About N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide

N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide (PubChem CID 125416906) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
PubChem CID125416906
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC NameN-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
SMILESCCCCN(C)C[C@@H]1OC[C@H](NC(=O)c2cccc(F)c2)[C@H]1O
InChIInChI=1S/C17H25FN2O3/c1-3-4-8-20(2)10-15-16(21)14(11-23-15)19-17(22)12-6-5-7-13(18)9-12/h5-7,9,14-16,21H,3-4,8,10-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m0/s1
InChIKeyIFSHBJQKFVVGRM-HRCADAONSA-N
XLogP1.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzamide
CID 163076976
N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
CID 163072842
4-[(3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223767
1-(3-fluorophenyl)-2-[methyl(pentyl)amino]ethanone
CID 43796075
3-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 40605325
N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
CID 125416940
N-[4-(ethylamino)cyclohexyl]-3-fluorobenzamide
CID 43653350
3-[[butyl(methyl)amino]methyl]benzohydrazide
CID 63569748
N'-butyl-3-fluorobenzohydrazide
CID 118418454
3-fluoro-N-octadecylbenzamide
CID 91711883
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-fluorobenzamide
CID 100580644
1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 162799957

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide (CID 125416906) is N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide is CCCCN(C)C[C@@H]1OC[C@H](NC(=O)c2cccc(F)c2)[C@H]1O.
What is the InChIKey of N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
The InChIKey is IFSHBJQKFVVGRM-HRCADAONSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-3-4-8-20(2)10-15-16(21)14(11-23-15)19-17(22)12-6-5-7-13(18)9-12/h5-7,9,14-16,21H,3-4,8,10-11H2,1-2H3,(H,19,22)/t14-,15-,16+/m0/s1.
What are the key properties of N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide has a molecular weight of 324.40 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 125416906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).