N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

C24H22F7N7O — CID 118378086

About N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 118378086) has the molecular formula C24H22F7N7O and a molecular weight of 557.47 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 118378086
• Molecular Formula: C24H22F7N7O
• Molecular Weight: 557.47 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
• SMILES: Cc1ncc(C(F)(F)CNc2nccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
• InChI: InChI=1S/C24H22F7N7O/c1-13-33-11-15(23(27,28)12-34-21-32-8-5-18(36-21)24(29,30)31)19(35-13)14-6-9-38(10-7-14)22(39)37-20-16(25)3-2-4-17(20)26/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,37,39)(H,32,34,36)
• InChIKey: KNOSXAWOSYFKMF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide (CID 118378086) is N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is Cc1ncc(C(F)(F)CNc2nccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

The InChIKey is KNOSXAWOSYFKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7N7O/c1-13-33-11-15(23(27,28)12-34-21-32-8-5-18(36-21)24(29,30)31)19(35-13)14-6-9-38(10-7-14)22(39)37-20-16(25)3-2-4-17(20)26/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,37,39)(H,32,34,36).

What are the key properties of N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide?

N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 557.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-4-[5-[1,1-difluoro-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118378086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).