N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C20H20F2N2O4 — CID 9138195

IUPACN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20F2N2O4/c1-11(2)18(24-19(25)17-13(21)4-3-5-14(17)22)20(26)23-12-6-7-15-16(10-12)28-9-8-27-15/h3-7,10-11,18H,8-9H2,1-2H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyJLLYTTOMDVPDGS-SFHVURJKSA-N
MW390.39 g/mol
LogP3.13
Rot. Bonds5

About N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 9138195) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID9138195
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20F2N2O4/c1-11(2)18(24-19(25)17-13(21)4-3-5-14(17)22)20(26)23-12-6-7-15-16(10-12)28-9-8-27-15/h3-7,10-11,18H,8-9H2,1-2H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyJLLYTTOMDVPDGS-SFHVURJKSA-N
XLogP3.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-difluorobenzamide
CID 2810385
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55336741
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42146301
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198
N-[1-(9H-fluoren-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24637004
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51337726

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 9138195) is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is JLLYTTOMDVPDGS-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)23-12-6-7-15-16(10-12)28-9-8-27-15/h3-7,10-11,18H,8-9H2,1-2H3,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 390.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 9138195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).