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

C26H18Cl2F7N3O — CID 161024747

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

1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone (PubChem CID 161024747) has the molecular formula C26H18Cl2F7N3O and a molecular weight of 592.34 g/mol. Its IUPAC name is 1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone
• PubChem CID: 161024747
• Molecular Formula: C26H18Cl2F7N3O
• Molecular Weight: 592.34 g/mol
• Exact Mass: 591.07
• IUPAC Name: 1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-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(Cl)c(Cl)c(C3CC3)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C26H18Cl2F7N3O/c27-20-10-15(8-17(23(20)28)13-2-3-13)18(25(30,31)32)11-21(29)14-4-5-16(19(9-14)26(33,34)35)22(39)12-38-24-36-6-1-7-37-24/h1,4-11,13,18H,2-3,12H2,(H,36,37,38)/b21-11-
• InChIKey: TYVIAEDNVDFBPL-NHDPSOOVSA-N
• XLogP: 8.63
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.34
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone (CID 161024747) is 1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-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-(3,4-dichloro-5-cyclopropylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone?

The canonical SMILES for 1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-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(Cl)c(Cl)c(C3CC3)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is TYVIAEDNVDFBPL-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H18Cl2F7N3O/c27-20-10-15(8-17(23(20)28)13-2-3-13)18(25(30,31)32)11-21(29)14-4-5-16(19(9-14)26(33,34)35)22(39)12-38-24-36-6-1-7-37-24/h1,4-11,13,18H,2-3,12H2,(H,36,37,38)/b21-11-.

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

1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone has a molecular weight of 592.34 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-3-(3,4-dichloro-5-cyclopropylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-(pyrimidin-2-ylamino)ethanone is sourced from PubChem (CID 161024747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).