propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate

C23H27BrClF3N4O2 — CID 25004683

About propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate

propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 25004683) has the molecular formula C23H27BrClF3N4O2 and a molecular weight of 563.85 g/mol. Its IUPAC name is propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate
• PubChem CID: 25004683
• Molecular Formula: C23H27BrClF3N4O2
• Molecular Weight: 563.85 g/mol
• Exact Mass: 562.10
• IUPAC Name: propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1[C@H](C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@@H]1C
• InChI: InChI=1S/C23H27BrClF3N4O2/c1-13(2)34-22(33)32-14(3)5-20(6-15(32)4)31(21-29-10-18(24)11-30-21)12-16-7-17(23(26,27)28)9-19(25)8-16/h7-11,13-15,20H,5-6,12H2,1-4H3/t14-,15+,20?
• InChIKey: RCAKSNUYVJQLOM-DBIVSCPCSA-N
• XLogP: 6.70
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.85
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate?

The IUPAC name of propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate (CID 25004683) is propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate is CC(C)OC(=O)N1[C@H](C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@@H]1C.

What is the InChIKey of propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate?

The InChIKey is RCAKSNUYVJQLOM-DBIVSCPCSA-N. The full InChI is InChI=1S/C23H27BrClF3N4O2/c1-13(2)34-22(33)32-14(3)5-20(6-15(32)4)31(21-29-10-18(24)11-30-21)12-16-7-17(23(26,27)28)9-19(25)8-16/h7-11,13-15,20H,5-6,12H2,1-4H3/t14-,15+,20?.

What are the key properties of propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate?

propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 563.85 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,6R)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 25004683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).