tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C30H37F6N5O4 — CID 42602357

About tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 42602357) has the molecular formula C30H37F6N5O4 and a molecular weight of 645.65 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 42602357
• Molecular Formula: C30H37F6N5O4
• Molecular Weight: 645.65 g/mol
• Exact Mass: 645.27
• IUPAC Name: tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H37F6N5O4/c1-6-21-13-23(14-22(7-2)41(21)27(43)45-28(3,4)5)40(25-37-15-24(16-38-25)39-8-9-44-26(39)42)17-18-10-19(29(31,32)33)12-20(11-18)30(34,35)36/h10-12,15-16,21-23H,6-9,13-14,17H2,1-5H3/t21-,22+,23?
• InChIKey: PZFCWIFBOGHQCR-AIZNXBIQSA-N
• XLogP: 7.43
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 42602357) is tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?

The InChIKey is PZFCWIFBOGHQCR-AIZNXBIQSA-N. The full InChI is InChI=1S/C30H37F6N5O4/c1-6-21-13-23(14-22(7-2)41(21)27(43)45-28(3,4)5)40(25-37-15-24(16-38-25)39-8-9-44-26(39)42)17-18-10-19(29(31,32)33)12-20(11-18)30(34,35)36/h10-12,15-16,21-23H,6-9,13-14,17H2,1-5H3/t21-,22+,23?.

What are the key properties of tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?

tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 645.65 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 42602357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).