[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium

C20H23BrF3N4OS+ — CID 143734314

IUPAC[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Br)=C(\[NH2+]C)c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1C
InChIInChI=1S/C20H22BrF3N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13,26-27H,7,9,25H2,1-2H3,(H,28,29)/p+1/b18-16+,26-10+/t13-/m0/s1
InChIKeyZVXULFRXKDXGER-DRQBVGLLSA-O
MW504.40 g/mol
LogP3.28
Rot. Bonds8

About [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium

[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium (PubChem CID 143734314) has the molecular formula C20H23BrF3N4OS+ and a molecular weight of 504.40 g/mol. Its IUPAC name is [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium
PubChem CID143734314
Molecular FormulaC20H23BrF3N4OS+
Molecular Weight504.40 g/mol
Exact Mass503.07
IUPAC Name[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Br)=C(\[NH2+]C)c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1C
InChIInChI=1S/C20H22BrF3N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13,26-27H,7,9,25H2,1-2H3,(H,28,29)/p+1/b18-16+,26-10+/t13-/m0/s1
InChIKeyZVXULFRXKDXGER-DRQBVGLLSA-O
XLogP3.28
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-(pyrrolidin-1-yl)-2-(thiophen-3-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 16931556
N-[(R)-2-(1-azepanyl)-2-(3-thienyl)ethyl]o-(trifluoromethyl)benzamide
CID 51446238
5-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171015
5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 56684478
N-[2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-2-oxoethyl]-2-methylbenzamide
CID 94145305
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methyl-4-(3-methyl-1,2-dihydrotriazol-4-yl)thiophene-2-carboxamide
CID 57826520
4-bromo-5-methyl-N-[(2S)-1-(methylamino)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
CID 57826532
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(5-chloro-3-methyl-1,2-dihydrotriazol-4-yl)-5-methylthiophene-2-carboxamide
CID 57826659
[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 67066167
[(2R)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 67066168
tert-butyl N-[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 68348990
[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 68669276

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium (CID 143734314) is [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(Br)=C(\[NH2+]C)c1cc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)sc1C.
What is the InChIKey of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is ZVXULFRXKDXGER-DRQBVGLLSA-O. The full InChI is InChI=1S/C20H22BrF3N4OS/c1-11-14(18(27-2)16(21)10-26)8-17(30-11)19(29)28-13(9-25)7-12-5-3-4-6-15(12)20(22,23)24/h3-6,8,10,13,26-27H,7,9,25H2,1-2H3,(H,28,29)/p+1/b18-16+,26-10+/t13-/m0/s1.
What are the key properties of [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium?
[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 504.40 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 143734314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).