4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one

C21H25F3N4O5 — CID 122268596

IUPAC4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25F3N4O5/c1-26-19(21(22,23)24)25-28(20(26)30)14-7-9-27(10-8-14)17(29)6-5-13-11-15(31-2)18(33-4)16(12-13)32-3/h5-6,11-12,14H,7-10H2,1-4H3/b6-5+
InChIKeyTUXCCFXZACOLMF-AATRIKPKSA-N
MW470.45 g/mol
LogP2.50
Rot. Bonds6

About 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 122268596) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID122268596
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Name4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25F3N4O5/c1-26-19(21(22,23)24)25-28(20(26)30)14-7-9-27(10-8-14)17(29)6-5-13-11-15(31-2)18(33-4)16(12-13)32-3/h5-6,11-12,14H,7-10H2,1-4H3/b6-5+
InChIKeyTUXCCFXZACOLMF-AATRIKPKSA-N
XLogP2.50
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90617374
2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268971
3-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 117054364
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268674
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054485
4-methyl-2-[1-(2-propylpentanoyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268530
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 122268596) is 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one is COc1cc(/C=C/C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)cc(OC)c1OC.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is TUXCCFXZACOLMF-AATRIKPKSA-N. The full InChI is InChI=1S/C21H25F3N4O5/c1-26-19(21(22,23)24)25-28(20(26)30)14-7-9-27(10-8-14)17(29)6-5-13-11-15(31-2)18(33-4)16(12-13)32-3/h5-6,11-12,14H,7-10H2,1-4H3/b6-5+.
What are the key properties of 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 470.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 122268596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).