N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide

C17H15F2NO4 — CID 97042754

IUPACN-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
SMILESO=C(NCC[C@@H](O)c1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO4/c18-12-3-1-11(7-13(12)19)17(22)20-6-5-14(21)10-2-4-15-16(8-10)24-9-23-15/h1-4,7-8,14,21H,5-6,9H2,(H,20,22)/t14-/m1/s1
InChIKeyHVGQXJHMTHONAO-CQSZACIVSA-N
MW335.31 g/mol
LogP2.55
Rot. Bonds5

About N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide

N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide (PubChem CID 97042754) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
PubChem CID97042754
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC NameN-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
SMILESO=C(NCC[C@@H](O)c1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO4/c18-12-3-1-11(7-13(12)19)17(22)20-6-5-14(21)10-2-4-15-16(8-10)24-9-23-15/h1-4,7-8,14,21H,5-6,9H2,(H,20,22)/t14-/m1/s1
InChIKeyHVGQXJHMTHONAO-CQSZACIVSA-N
XLogP2.55
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
CID 121132476
3,4-difluoro-N-[(3S)-3-(furan-3-yl)-3-hydroxypropyl]benzamide
CID 97106229
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pyridine-2-carboxamide
CID 97106108
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]naphthalene-1-carboxamide
CID 121132420
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 40813476
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 121133059
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055124

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide?
The IUPAC name of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide (CID 97042754) is N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide is O=C(NCC[C@@H](O)c1ccc2c(c1)OCO2)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide?
The InChIKey is HVGQXJHMTHONAO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15F2NO4/c18-12-3-1-11(7-13(12)19)17(22)20-6-5-14(21)10-2-4-15-16(8-10)24-9-23-15/h1-4,7-8,14,21H,5-6,9H2,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide?
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide has a molecular weight of 335.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide is sourced from PubChem (CID 97042754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).