[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium

C13H17F3N3O3+ — CID 8772127

IUPAC[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium
SMILESCNC(=O)C[NH2+][C@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O3/c1-8(18-7-11(20)17-2)12(21)19-9-3-5-10(6-4-9)22-13(14,15)16/h3-6,8,18H,7H2,1-2H3,(H,17,20)(H,19,21)/p+1/t8-/m1/s1
InChIKeyJIYMZGUNBIPVBD-MRVPVSSYSA-O
MW320.29 g/mol
LogP0.22
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium

[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium (PubChem CID 8772127) has the molecular formula C13H17F3N3O3+ and a molecular weight of 320.29 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium
PubChem CID8772127
Molecular FormulaC13H17F3N3O3+
Molecular Weight320.29 g/mol
Exact Mass320.12
IUPAC Name[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium
SMILESCNC(=O)C[NH2+][C@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O3/c1-8(18-7-11(20)17-2)12(21)19-9-3-5-10(6-4-9)22-13(14,15)16/h3-6,8,18H,7H2,1-2H3,(H,17,20)(H,19,21)/p+1/t8-/m1/s1
InChIKeyJIYMZGUNBIPVBD-MRVPVSSYSA-O
XLogP0.22
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium
CID 2098849
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772187
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
(2R)-2,3,3,3-tetrafluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2316804
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
2-[methyl-[2-(methylcarbamoylamino)-2-oxoethyl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366154
2-(3,5-dimethoxyanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 45100106
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium?
The IUPAC name of [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium (CID 8772127) is [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium?
The canonical SMILES for [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium is CNC(=O)C[NH2+][C@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium?
The InChIKey is JIYMZGUNBIPVBD-MRVPVSSYSA-O. The full InChI is InChI=1S/C13H16F3N3O3/c1-8(18-7-11(20)17-2)12(21)19-9-3-5-10(6-4-9)22-13(14,15)16/h3-6,8,18H,7H2,1-2H3,(H,17,20)(H,19,21)/p+1/t8-/m1/s1.
What are the key properties of [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium?
[2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium has a molecular weight of 320.29 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl]-[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]azanium is sourced from PubChem (CID 8772127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).