(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C20H18F3N5O — CID 6108591

IUPAC(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F3N5O/c1-13-7-9-16(10-8-13)28-19(24-25-26-28)17(12-27(2)3)18(29)14-5-4-6-15(11-14)20(21,22)23/h4-12H,1-3H3/b17-12+
InChIKeyUDYHJQRQJAMIQH-SFQUDFHCSA-N
MW401.39 g/mol
LogP3.77
Rot. Bonds5

About (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6108591) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6108591
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F3N5O/c1-13-7-9-16(10-8-13)28-19(24-25-26-28)17(12-27(2)3)18(29)14-5-4-6-15(11-14)20(21,22)23/h4-12H,1-3H3/b17-12+
InChIKeyUDYHJQRQJAMIQH-SFQUDFHCSA-N
XLogP3.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6075100
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
CID 2780790
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780793
(E)-1-(2-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 20835075
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780803
1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
CID 3642835
1-[1-(4-methylphenyl)tetrazol-5-yl]ethanone
CID 84670641
(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
CID 98093019
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
CID 6391508
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 43018526
(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 12931828

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6108591) is (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UDYHJQRQJAMIQH-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-13-7-9-16(10-8-13)28-19(24-25-26-28)17(12-27(2)3)18(29)14-5-4-6-15(11-14)20(21,22)23/h4-12H,1-3H3/b17-12+.
What are the key properties of (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 401.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6108591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).