N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C19H18F4N2O3 — CID 55742227

IUPACN-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C19H18F4N2O3/c1-10(2)16(25-17(26)15-13(20)7-4-8-14(15)21)18(27)24-11-5-3-6-12(9-11)28-19(22)23/h3-10,16,19H,1-2H3,(H,24,27)(H,25,26)
InChIKeyLLAPNCXGLAPDCR-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.96
Rot. Bonds7

About N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55742227) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55742227
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC NameN-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C19H18F4N2O3/c1-10(2)16(25-17(26)15-13(20)7-4-8-14(15)21)18(27)24-11-5-3-6-12(9-11)28-19(22)23/h3-10,16,19H,1-2H3,(H,24,27)(H,25,26)
InChIKeyLLAPNCXGLAPDCR-UHFFFAOYSA-N
XLogP3.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51337726
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 61178920
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide
CID 61146338
2,6-difluoro-N-[3-methyl-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]benzamide
CID 46525186
N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55937323
N-[1-(9H-fluoren-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24637004
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119280792

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55742227) is N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is LLAPNCXGLAPDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c1-10(2)16(25-17(26)15-13(20)7-4-8-14(15)21)18(27)24-11-5-3-6-12(9-11)28-19(22)23/h3-10,16,19H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 398.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55742227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).