(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

C18H14ClFN6O2 — CID 156572042

IUPAC(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESNC(=O)C(NC(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C18H14ClFN6O2/c19-13-7-8-14(26-10-22-24-25-26)12(16(13)20)6-9-15(27)23-17(18(21)28)11-4-2-1-3-5-11/h1-10,17H,(H2,21,28)(H,23,27)/b9-6+
InChIKeyZZVHALNZRIJDTB-RMKNXTFCSA-N
MW400.80 g/mol
LogP1.81
Rot. Bonds6

About (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 156572042) has the molecular formula C18H14ClFN6O2 and a molecular weight of 400.80 g/mol. Its IUPAC name is (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID156572042
Molecular FormulaC18H14ClFN6O2
Molecular Weight400.80 g/mol
Exact Mass400.09
IUPAC Name(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESNC(=O)C(NC(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C18H14ClFN6O2/c19-13-7-8-14(26-10-22-24-25-26)12(16(13)20)6-9-15(27)23-17(18(21)28)11-4-2-1-3-5-11/h1-10,17H,(H2,21,28)(H,23,27)/b9-6+
InChIKeyZZVHALNZRIJDTB-RMKNXTFCSA-N
XLogP1.81
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 156565307
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 160558247
methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
CID 163394556
methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
CID 175513995
methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate
CID 161256184
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 51327918
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide
CID 156803616
4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 59402099
4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid
CID 175514042
tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate
CID 175781613
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 161194764
6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid
CID 68735521

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 156572042) is (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is NC(=O)C(NC(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)c1ccccc1.
What is the InChIKey of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is ZZVHALNZRIJDTB-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14ClFN6O2/c19-13-7-8-14(26-10-22-24-25-26)12(16(13)20)6-9-15(27)23-17(18(21)28)11-4-2-1-3-5-11/h1-10,17H,(H2,21,28)(H,23,27)/b9-6+.
What are the key properties of (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 400.80 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 156572042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).