N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide

C23H19Cl2F3N4O4 — CID 134457556

About N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 134457556) has the molecular formula C23H19Cl2F3N4O4 and a molecular weight of 543.33 g/mol. Its IUPAC name is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 134457556
• Molecular Formula: C23H19Cl2F3N4O4
• Molecular Weight: 543.33 g/mol
• Exact Mass: 542.07
• IUPAC Name: N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C(F)(F)F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
• InChI: InChI=1S/C23H19Cl2F3N4O4/c1-4-18(33)31-15-7-5-6-14(23(26,27)28)21(15)32-22-29-9-12(10-30-22)36-11-13-19(24)16(34-2)8-17(35-3)20(13)25/h4-10H,1,11H2,2-3H3,(H,31,33)(H,29,30,32)
• InChIKey: XONCYYYZIPHCHO-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.33
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 134457556) is N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(F)(F)F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1.

What is the InChIKey of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is XONCYYYZIPHCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O4/c1-4-18(33)31-15-7-5-6-14(23(26,27)28)21(15)32-22-29-9-12(10-30-22)36-11-13-19(24)16(34-2)8-17(35-3)20(13)25/h4-10H,1,11H2,2-3H3,(H,31,33)(H,29,30,32).

What are the key properties of N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide?

N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 543.33 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 134457556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).