[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C21H20FN5O3 — CID 30510035

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C21H20FN5O3/c1-15-23-24-25-27(15)19(12-16-7-4-3-5-8-16)21(29)30-14-20(28)26(2)13-17-9-6-10-18(22)11-17/h3-12H,13-14H2,1-2H3/b19-12-
InChIKeyMTNBZZTWSCFSJT-UNOMPAQXSA-N
MW409.42 g/mol
LogP2.32
Rot. Bonds7

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 30510035) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID30510035
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C21H20FN5O3/c1-15-23-24-25-27(15)19(12-16-7-4-3-5-8-16)21(29)30-14-20(28)26(2)13-17-9-6-10-18(22)11-17/h3-12H,13-14H2,1-2H3/b19-12-
InChIKeyMTNBZZTWSCFSJT-UNOMPAQXSA-N
XLogP2.32
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572990
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18277048
(4-aminoquinazolin-2-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31223042
(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31222687
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572832
quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155944202
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8000110
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908942
2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155946873

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 30510035) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is MTNBZZTWSCFSJT-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-15-23-24-25-27(15)19(12-16-7-4-3-5-8-16)21(29)30-14-20(28)26(2)13-17-9-6-10-18(22)11-17/h3-12H,13-14H2,1-2H3/b19-12-.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 409.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 30510035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).