(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C22H20F4N4O — CID 174074268

IUPAC(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(C(N)=O)\C3=C\C=C/CCCC(F)=C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O/c1-14-8-16(10-17(9-14)22(24,25)26)21-28-13-30(29-21)12-19(20(27)31)15-6-4-2-3-5-7-18(23)11-15/h2,4,6,8-13H,3,5,7H2,1H3,(H2,27,31)/b4-2-,15-6+,18-11?,19-12+
InChIKeyKVMKTHIGUWMJOL-IUMYJGOPSA-N
MW432.42 g/mol
LogP5.12
Rot. Bonds4

About (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 174074268) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID174074268
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCc1cc(-c2ncn(/C=C(C(N)=O)\C3=C\C=C/CCCC(F)=C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O/c1-14-8-16(10-17(9-14)22(24,25)26)21-28-13-30(29-21)12-19(20(27)31)15-6-4-2-3-5-7-18(23)11-15/h2,4,6,8-13H,3,5,7H2,1H3,(H2,27,31)/b4-2-,15-6+,18-11?,19-12+
InChIKeyKVMKTHIGUWMJOL-IUMYJGOPSA-N
XLogP5.12
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346756
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
CID 123168605
(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 121367859
(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 121367872
3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 149169675
3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoic acid
CID 148990164
2-(8-ethyl-3-methylcyclonona-1,5,8-trien-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123747968
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromoprop-2-enamide
CID 123148112
propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367880
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enamide
CID 86580949
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 174074268) is (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is Cc1cc(-c2ncn(/C=C(C(N)=O)\C3=C\C=C/CCCC(F)=C3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is KVMKTHIGUWMJOL-IUMYJGOPSA-N. The full InChI is InChI=1S/C22H20F4N4O/c1-14-8-16(10-17(9-14)22(24,25)26)21-28-13-30(29-21)12-19(20(27)31)15-6-4-2-3-5-7-18(23)11-15/h2,4,6,8-13H,3,5,7H2,1H3,(H2,27,31)/b4-2-,15-6+,18-11?,19-12+.
What are the key properties of (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
(E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 432.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1E,3Z)-8-fluorocyclonona-1,3,8-trien-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 174074268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).