N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C20H20F2N2O4 — CID 26006198

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20F2N2O4/c1-11(2)18(24-19(25)17-13(21)4-3-5-14(17)22)20(26)23-9-12-6-7-15-16(8-12)28-10-27-15/h3-8,11,18H,9-10H2,1-2H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyGEWPLVZTWXBXSI-SFHVURJKSA-N
MW390.39 g/mol
LogP2.76
Rot. Bonds6

About N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 26006198) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID26006198
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20F2N2O4/c1-11(2)18(24-19(25)17-13(21)4-3-5-14(17)22)20(26)23-9-12-6-7-15-16(8-12)28-10-27-15/h3-8,11,18H,9-10H2,1-2H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyGEWPLVZTWXBXSI-SFHVURJKSA-N
XLogP2.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537098
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 26006198) is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is GEWPLVZTWXBXSI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-11(2)18(24-19(25)17-13(21)4-3-5-14(17)22)20(26)23-9-12-6-7-15-16(8-12)28-10-27-15/h3-8,11,18H,9-10H2,1-2H3,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 390.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 26006198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).