N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide

C18H14F4N2O3 — CID 153386297

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C18H14F4N2O3/c19-12-8-4-7-11(18(20,21)22)14(12)17(27)24-13(15(25)16(23)26)9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H2,23,26)(H,24,27)/t13-/m0/s1
InChIKeyRHZFLCKBTDJJPN-ZDUSSCGKSA-N
MW382.31 g/mol
LogP2.24
Rot. Bonds6

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 153386297) has the molecular formula C18H14F4N2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
PubChem CID153386297
Molecular FormulaC18H14F4N2O3
Molecular Weight382.31 g/mol
Exact Mass382.09
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C18H14F4N2O3/c19-12-8-4-7-11(18(20,21)22)14(12)17(27)24-13(15(25)16(23)26)9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H2,23,26)(H,24,27)/t13-/m0/s1
InChIKeyRHZFLCKBTDJJPN-ZDUSSCGKSA-N
XLogP2.24
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 52766251
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 142753844
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide
CID 142753568
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide
CID 142753746
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171263389
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid
CID 177030365
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397036
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylfuran-2-carboxamide
CID 142753560

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide (CID 153386297) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide is NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The InChIKey is RHZFLCKBTDJJPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H14F4N2O3/c19-12-8-4-7-11(18(20,21)22)14(12)17(27)24-13(15(25)16(23)26)9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H2,23,26)(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 382.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 153386297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).