tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate

C40H46F6N4O3 — CID 143612485

About tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate

tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate (PubChem CID 143612485) has the molecular formula C40H46F6N4O3 and a molecular weight of 744.82 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate
• PubChem CID: 143612485
• Molecular Formula: C40H46F6N4O3
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.35
• IUPAC Name: tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate
• SMILES: C=C/C(=C\C=C/C)C[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)cn2)CC(CC)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H46F6N4O3/c1-7-10-14-27(8-2)19-34-22-33(21-32(9-3)50(34)37(51)53-38(4,5)6)49(25-29-17-30(39(41,42)43)20-31(18-29)40(44,45)46)36-47-23-35(24-48-36)52-26-28-15-12-11-13-16-28/h7-8,10-18,20,23-24,32-34H,2,9,19,21-22,25-26H2,1,3-6H3/b10-7-,27-14+/t32?,33-,34-/m0/s1
• InChIKey: QQZNLEAHWRXQDX-RANMBFJNSA-N
• XLogP: 10.73
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate (CID 143612485) is tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate is C=C/C(=C\C=C/C)C[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)cn2)CC(CC)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate?

The InChIKey is QQZNLEAHWRXQDX-RANMBFJNSA-N. The full InChI is InChI=1S/C40H46F6N4O3/c1-7-10-14-27(8-2)19-34-22-33(21-32(9-3)50(34)37(51)53-38(4,5)6)49(25-29-17-30(39(41,42)43)20-31(18-29)40(44,45)46)36-47-23-35(24-48-36)52-26-28-15-12-11-13-16-28/h7-8,10-18,20,23-24,32-34H,2,9,19,21-22,25-26H2,1,3-6H3/b10-7-,27-14+/t32?,33-,34-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate?

tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate has a molecular weight of 744.82 g/mol, XLogP of 10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 143612485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).