N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C24H32F2N2O2 — CID 55437595

IUPACN-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32F2N2O2/c1-14(2)21(27-22(29)20-18(25)5-4-6-19(20)26)23(30)28(3)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h4-6,14-17,21H,7-13H2,1-3H3,(H,27,29)
InChIKeyXFNBMRLIOKXVML-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.39
Rot. Bonds6

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

N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55437595) has the molecular formula C24H32F2N2O2 and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55437595
Molecular FormulaC24H32F2N2O2
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC NameN-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32F2N2O2/c1-14(2)21(27-22(29)20-18(25)5-4-6-19(20)26)23(30)28(3)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h4-6,14-17,21H,7-13H2,1-3H3,(H,27,29)
InChIKeyXFNBMRLIOKXVML-UHFFFAOYSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46431460
N-[(2R)-1-[ethyl(2-ethylbutyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 95597079
2,6-difluoro-N-[(2S)-3-methyl-1-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 24544778
N-[1-(dicyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 86920575
N-[(2R)-1-[[3-(dimethylamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 94145988
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78796190
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
6-[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174772
N-[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 98684028
2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120947312
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55437595) is N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)N(C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is XFNBMRLIOKXVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N2O2/c1-14(2)21(27-22(29)20-18(25)5-4-6-19(20)26)23(30)28(3)13-24-10-15-7-16(11-24)9-17(8-15)12-24/h4-6,14-17,21H,7-13H2,1-3H3,(H,27,29).
What are the key properties of N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 418.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55437595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).