N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide

C23H16ClF3N6O3 — CID 130436033

About N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide

N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide (PubChem CID 130436033) has the molecular formula C23H16ClF3N6O3 and a molecular weight of 516.87 g/mol. Its IUPAC name is N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide.

Molecular Properties

• Compound Name: N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide
• PubChem CID: 130436033
• Molecular Formula: C23H16ClF3N6O3
• Molecular Weight: 516.87 g/mol
• Exact Mass: 516.09
• IUPAC Name: N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide
• SMILES: C/C(=C\C(=N/NC=O)c1cccnc1)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O
• InChI: InChI=1S/C23H16ClF3N6O3/c1-14(5-19(32-31-13-34)16-3-2-4-29-10-16)11-33-12-30-21(23(25,26)27)20(22(33)35)36-18-7-15(9-28)6-17(24)8-18/h2-8,10,12-13H,11H2,1H3,(H,31,34)/b14-5+,32-19+
• InChIKey: IQRPYBDCKZCPMG-SATSYELGSA-N
• XLogP: 4.07
• TPSA: 122.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.87
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide?

The IUPAC name of N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide (CID 130436033) is N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide.

What is the SMILES notation for N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide?

The canonical SMILES for N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide is C/C(=C\C(=N/NC=O)c1cccnc1)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O.

What is the InChIKey of N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide?

The InChIKey is IQRPYBDCKZCPMG-SATSYELGSA-N. The full InChI is InChI=1S/C23H16ClF3N6O3/c1-14(5-19(32-31-13-34)16-3-2-4-29-10-16)11-33-12-30-21(23(25,26)27)20(22(33)35)36-18-7-15(9-28)6-17(24)8-18/h2-8,10,12-13H,11H2,1H3,(H,31,34)/b14-5+,32-19+.

What are the key properties of N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide?

N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide has a molecular weight of 516.87 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide is sourced from PubChem (CID 130436033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).