(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

C20H18F3N5O3 — CID 78836954

IUPAC(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C(/C(=O)NCc2ccccc2OC(F)(F)F)n2nnnc2C)c1
InChIInChI=1S/C20H18F3N5O3/c1-13-25-26-27-28(13)17(11-14-6-5-8-16(10-14)30-2)19(29)24-12-15-7-3-4-9-18(15)31-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,29)/b17-11-
InChIKeyMLJHSARKQVZLOX-BOPFTXTBSA-N
MW433.39 g/mol
LogP3.20
Rot. Bonds7

About (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 78836954) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
PubChem CID78836954
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C(/C(=O)NCc2ccccc2OC(F)(F)F)n2nnnc2C)c1
InChIInChI=1S/C20H18F3N5O3/c1-13-25-26-27-28(13)17(11-14-6-5-8-16(10-14)30-2)19(29)24-12-15-7-3-4-9-18(15)31-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,29)/b17-11-
InChIKeyMLJHSARKQVZLOX-BOPFTXTBSA-N
XLogP3.20
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-methoxyphenyl)-N-methyl-2-(5-methyltetrazol-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78837046
phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155947022
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 167941423
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78836555
(2-phenoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556835
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 78836626
(E)-3-(3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 16572166
(E)-N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-methoxyphenyl)-2-phenylprop-2-enamide
CID 33068115
3-(tetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34554477
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7363983
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 78836954) is (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is COc1cccc(/C=C(/C(=O)NCc2ccccc2OC(F)(F)F)n2nnnc2C)c1.
What is the InChIKey of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is MLJHSARKQVZLOX-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-13-25-26-27-28(13)17(11-14-6-5-8-16(10-14)30-2)19(29)24-12-15-7-3-4-9-18(15)31-20(21,22)23/h3-11H,12H2,1-2H3,(H,24,29)/b17-11-.
What are the key properties of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 433.39 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 78836954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).