(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide

C20H18F6N6O — CID 90448306

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide (PubChem CID 90448306) has the molecular formula C20H18F6N6O and a molecular weight of 472.39 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide
• PubChem CID: 90448306
• Molecular Formula: C20H18F6N6O
• Molecular Weight: 472.39 g/mol
• Exact Mass: 472.14
• IUPAC Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide
• SMILES: CC1N=CC(C(C)NC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)=CN1
• InChI: InChI=1S/C20H18F6N6O/c1-11(14-8-27-12(2)28-9-14)30-17(33)3-4-32-10-29-18(31-32)13-5-15(19(21,22)23)7-16(6-13)20(24,25)26/h3-12,27H,1-2H3,(H,30,33)/b4-3-
• InChIKey: QFCUZHJLLLGNKX-ARJAWSKDSA-N
• XLogP: 3.86
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.39
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide (CID 90448306) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide is CC1N=CC(C(C)NC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)=CN1.

What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide?

The InChIKey is QFCUZHJLLLGNKX-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H18F6N6O/c1-11(14-8-27-12(2)28-9-14)30-17(33)3-4-32-10-29-18(31-32)13-5-15(19(21,22)23)7-16(6-13)20(24,25)26/h3-12,27H,1-2H3,(H,30,33)/b4-3-.

What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide?

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide has a molecular weight of 472.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 90448306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).