propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate

C27H37F4N5O2 — CID 143612447

About propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate

propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 143612447) has the molecular formula C27H37F4N5O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 143612447
• Molecular Formula: C27H37F4N5O2
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.29
• IUPAC Name: propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(C)F)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C
• InChI: InChI=1S/C27H37F4N5O2/c1-6-22-11-24(12-23(7-2)36(22)26(37)38-16(3)4)35(25-33-13-21(32)14-34-25)15-18-8-19(17(5)28)10-20(9-18)27(29,30)31/h8-10,13-14,16-17,22-24H,6-7,11-12,15,32H2,1-5H3/t17?,22-,23+,24?
• InChIKey: RLYUNUKYHGZYNI-MDQWUCQQSA-N
• XLogP: 6.68
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 143612447) is propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

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

The canonical SMILES for propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(C)F)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C.

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

The InChIKey is RLYUNUKYHGZYNI-MDQWUCQQSA-N. The full InChI is InChI=1S/C27H37F4N5O2/c1-6-22-11-24(12-23(7-2)36(22)26(37)38-16(3)4)35(25-33-13-21(32)14-34-25)15-18-8-19(17(5)28)10-20(9-18)27(29,30)31/h8-10,13-14,16-17,22-24H,6-7,11-12,15,32H2,1-5H3/t17?,22-,23+,24?.

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

propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 539.62 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,6R)-4-[(5-aminopyrimidin-2-yl)-[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 143612447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).