N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide

C17H15F2NO4 — CID 95320611

IUPACN-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@](O)(CNC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2NO4/c1-17(22,12-4-3-11(18)7-13(12)19)8-20-16(21)10-2-5-14-15(6-10)24-9-23-14/h2-7,22H,8-9H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyXMPZZQXHDQMYHQ-QGZVFWFLSA-N
MW335.31 g/mol
LogP2.33
Rot. Bonds4

About N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 95320611) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
PubChem CID95320611
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC NameN-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@](O)(CNC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2NO4/c1-17(22,12-4-3-11(18)7-13(12)19)8-20-16(21)10-2-5-14-15(6-10)24-9-23-14/h2-7,22H,8-9H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyXMPZZQXHDQMYHQ-QGZVFWFLSA-N
XLogP2.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-hydroxy-4-methylbenzamide
CID 110014829
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-4-[(dimethylamino)methyl]benzamide
CID 111335508
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 111519728
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide
CID 95627810
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 166180875
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-6-ethoxypyridine-3-carboxamide
CID 111335304
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide (CID 95320611) is N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide is C[C@@](O)(CNC(=O)c1ccc2c(c1)OCO2)c1ccc(F)cc1F.
What is the InChIKey of N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XMPZZQXHDQMYHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-17(22,12-4-3-11(18)7-13(12)19)8-20-16(21)10-2-5-14-15(6-10)24-9-23-14/h2-7,22H,8-9H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 335.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 95320611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).