1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone

C23H13ClF9N3O — CID 159239253

About 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone

1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone (PubChem CID 159239253) has the molecular formula C23H13ClF9N3O and a molecular weight of 553.81 g/mol. Its IUPAC name is 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone
• PubChem CID: 159239253
• Molecular Formula: C23H13ClF9N3O
• Molecular Weight: 553.81 g/mol
• Exact Mass: 553.06
• IUPAC Name: 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone
• SMILES: O=C(CNc1ncccn1)c1ccc(/C(F)=C/C(c2cc(F)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H13ClF9N3O/c24-16-7-12(8-18(26)20(16)27)14(22(28,29)30)9-17(25)11-2-3-13(15(6-11)23(31,32)33)19(37)10-36-21-34-4-1-5-35-21/h1-9,14H,10H2,(H,34,35,36)/b17-9-
• InChIKey: KTWDUCPKKGYHHD-MFOYZWKCSA-N
• XLogP: 7.38
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone?

The IUPAC name of 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone (CID 159239253) is 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone.

What is the SMILES notation for 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone?

The canonical SMILES for 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone is O=C(CNc1ncccn1)c1ccc(/C(F)=C/C(c2cc(F)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone?

The InChIKey is KTWDUCPKKGYHHD-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H13ClF9N3O/c24-16-7-12(8-18(26)20(16)27)14(22(28,29)30)9-17(25)11-2-3-13(15(6-11)23(31,32)33)19(37)10-36-21-34-4-1-5-35-21/h1-9,14H,10H2,(H,34,35,36)/b17-9-.

What are the key properties of 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone?

1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone has a molecular weight of 553.81 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone is sourced from PubChem (CID 159239253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).