[(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

C19H22F3N3O5 — CID 67773238

IUPAC[(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC[C@@H](/C=C/C(=O)Nc1ccc(OC)cc1)NC(=O)[C@@H]1CCN1OC(=O)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5/c1-3-12(6-9-16(26)23-13-4-7-14(29-2)8-5-13)24-17(27)15-10-11-25(15)30-18(28)19(20,21)22/h4-9,12,15H,3,10-11H2,1-2H3,(H,23,26)(H,24,27)/b9-6+/t12-,15-/m0/s1
InChIKeySOLAOTCQUYCQCH-XXQHYGDVSA-N
MW429.40 g/mol
LogP2.18
Rot. Bonds8

About [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate

[(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67773238) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67773238
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name[(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC[C@@H](/C=C/C(=O)Nc1ccc(OC)cc1)NC(=O)[C@@H]1CCN1OC(=O)C(F)(F)F
InChIInChI=1S/C19H22F3N3O5/c1-3-12(6-9-16(26)23-13-4-7-14(29-2)8-5-13)24-17(27)15-10-11-25(15)30-18(28)19(20,21)22/h4-9,12,15H,3,10-11H2,1-2H3,(H,23,26)(H,24,27)/b9-6+/t12-,15-/m0/s1
InChIKeySOLAOTCQUYCQCH-XXQHYGDVSA-N
XLogP2.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(E)-N-(4-methoxyphenyl)-4-methylpent-2-enamide
CID 127125735
4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
CID 123902495
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide
CID 67772698
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
4-(methoxymethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 121091713
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate (CID 67773238) is [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is CC[C@@H](/C=C/C(=O)Nc1ccc(OC)cc1)NC(=O)[C@@H]1CCN1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SOLAOTCQUYCQCH-XXQHYGDVSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c1-3-12(6-9-16(26)23-13-4-7-14(29-2)8-5-13)24-17(27)15-10-11-25(15)30-18(28)19(20,21)22/h4-9,12,15H,3,10-11H2,1-2H3,(H,23,26)(H,24,27)/b9-6+/t12-,15-/m0/s1.
What are the key properties of [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate?
[(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 429.40 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67773238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).