N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C15H18F6N2O — CID 129289013

IUPACN-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)(C)[C@@H](CN)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6N2O/c1-13(2,3)11(7-22)23-12(24)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6,11H,7,22H2,1-3H3,(H,23,24)/t11-/m1/s1
InChIKeyCOCXQWCGSXPPIJ-LLVKDONJSA-N
MW356.31 g/mol
LogP3.83
Rot. Bonds3

About N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 129289013) has the molecular formula C15H18F6N2O and a molecular weight of 356.31 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID129289013
Molecular FormulaC15H18F6N2O
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC NameN-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)(C)[C@@H](CN)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6N2O/c1-13(2,3)11(7-22)23-12(24)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6,11H,7,22H2,1-3H3,(H,23,24)/t11-/m1/s1
InChIKeyCOCXQWCGSXPPIJ-LLVKDONJSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52771706
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
N-(1-amino-3,3-dimethylbutan-2-yl)-2-fluoro-4-methylbenzamide
CID 114208039
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
N-[1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-3,5-bis(trifluoromethyl)benzamide
CID 87384322
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-bromo-5-(trifluoromethyl)benzamide
CID 171390349
dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate
CID 139123287
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 129289013) is N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide is CC(C)(C)[C@@H](CN)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is COCXQWCGSXPPIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F6N2O/c1-13(2,3)11(7-22)23-12(24)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6,11H,7,22H2,1-3H3,(H,23,24)/t11-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 356.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 129289013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).