(2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C20H20BrF5N4O — CID 130341929

About (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

(2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 130341929) has the molecular formula C20H20BrF5N4O and a molecular weight of 507.30 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 130341929
• Molecular Formula: C20H20BrF5N4O
• Molecular Weight: 507.30 g/mol
• Exact Mass: 506.07
• IUPAC Name: (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(Br)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C20H20BrF5N4O/c1-11-3-4-15(21)14(5-11)17(31)30-10-19(22,23)6-12(2)16(30)9-29-18-27-7-13(8-28-18)20(24,25)26/h3-5,7-8,12,16H,6,9-10H2,1-2H3,(H,27,28,29)/t12-,16-/m1/s1
• InChIKey: HDASJNYGFGCMKS-MLGOLLRUSA-N
• XLogP: 5.16
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.30
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 130341929) is (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c1.

What is the InChIKey of (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The InChIKey is HDASJNYGFGCMKS-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H20BrF5N4O/c1-11-3-4-15(21)14(5-11)17(31)30-10-19(22,23)6-12(2)16(30)9-29-18-27-7-13(8-28-18)20(24,25)26/h3-5,7-8,12,16H,6,9-10H2,1-2H3,(H,27,28,29)/t12-,16-/m1/s1.

What are the key properties of (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?

(2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 507.30 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromo-5-methylphenyl)-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 130341929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).