1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

C23H18Cl2F5N5O — CID 59618335

About 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618335) has the molecular formula C23H18Cl2F5N5O and a molecular weight of 546.33 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
• PubChem CID: 59618335
• Molecular Formula: C23H18Cl2F5N5O
• Molecular Weight: 546.33 g/mol
• Exact Mass: 545.08
• IUPAC Name: 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
• SMILES: O=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(F)(F)CC3)n2)c1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H18Cl2F5N5O/c24-14-2-1-3-15(25)20(14)16(36)10-13-4-7-31-18(11-13)33-19-12-17(23(28,29)30)32-21(34-19)35-8-5-22(26,27)6-9-35/h1-4,7,11-12H,5-6,8-10H2,(H,31,32,33,34)
• InChIKey: MWJQPCIHJLBWED-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.33
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?

The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59618335) is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?

The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is O=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(F)(F)CC3)n2)c1)c1c(Cl)cccc1Cl.

What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?

The InChIKey is MWJQPCIHJLBWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F5N5O/c24-14-2-1-3-15(25)20(14)16(36)10-13-4-7-31-18(11-13)33-19-12-17(23(28,29)30)32-21(34-19)35-8-5-22(26,27)6-9-35/h1-4,7,11-12H,5-6,8-10H2,(H,31,32,33,34).

What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?

1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 546.33 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).