(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C40H53F3N10O3 — CID 157219495

IUPAC(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCN1CCC(CN)CC1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NCC3CCN(C)CC3)n2)c1
InChIInChI=1S/C20H27N5O.C13H10F3N3O2.C7H16N2/c1-15-10-16(2)12-18(11-15)20-22-14-25(23-20)9-6-19(26)21-13-17-4-7-24(3)8-5-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9-4-2-7(6-8)3-5-9/h6,9-12,14,17H,4-5,7-8,13H2,1-3H3,(H,21,26);2-7H,1H3,(H,20,21);7H,2-6,8H2,1H3/b9-6-;3-2-;
InChIKeyASUTYUHMGZYCPH-TWVNADFJSA-N
MW778.93 g/mol
LogP5.61
Rot. Bonds9

About (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 157219495) has the molecular formula C40H53F3N10O3 and a molecular weight of 778.93 g/mol. Its IUPAC name is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID157219495
Molecular FormulaC40H53F3N10O3
Molecular Weight778.93 g/mol
Exact Mass778.43
IUPAC Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCN1CCC(CN)CC1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NCC3CCN(C)CC3)n2)c1
InChIInChI=1S/C20H27N5O.C13H10F3N3O2.C7H16N2/c1-15-10-16(2)12-18(11-15)20-22-14-25(23-20)9-6-19(26)21-13-17-4-7-24(3)8-5-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9-4-2-7(6-8)3-5-9/h6,9-12,14,17H,4-5,7-8,13H2,1-3H3,(H,21,26);2-7H,1H3,(H,20,21);7H,2-6,8H2,1H3/b9-6-;3-2-;
InChIKeyASUTYUHMGZYCPH-TWVNADFJSA-N
XLogP5.61
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 157219495) is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is CN1CCC(CN)CC1.Cc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NCC3CCN(C)CC3)n2)c1.
What is the InChIKey of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is ASUTYUHMGZYCPH-TWVNADFJSA-N. The full InChI is InChI=1S/C20H27N5O.C13H10F3N3O2.C7H16N2/c1-15-10-16(2)12-18(11-15)20-22-14-25(23-20)9-6-19(26)21-13-17-4-7-24(3)8-5-17;1-8-4-9(6-10(5-8)13(14,15)16)12-17-7-19(18-12)3-2-11(20)21;1-9-4-2-7(6-8)3-5-9/h6,9-12,14,17H,4-5,7-8,13H2,1-3H3,(H,21,26);2-7H,1H3,(H,20,21);7H,2-6,8H2,1H3/b9-6-;3-2-;.
What are the key properties of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 778.93 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide;(1-methylpiperidin-4-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 157219495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).