tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate

C29H36Cl3FN4O6 — CID 168928869

About tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 168928869) has the molecular formula C29H36Cl3FN4O6 and a molecular weight of 661.99 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 168928869
• Molecular Formula: C29H36Cl3FN4O6
• Molecular Weight: 661.99 g/mol
• Exact Mass: 660.17
• IUPAC Name: tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: Cc1cc(F)c(NC(=O)OCC(Cl)(Cl)Cl)cc1-c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C29H36Cl3FN4O6/c1-18-13-22(33)23(34-26(38)41-17-29(30,31)32)16-21(18)19-14-24(36-9-11-40-12-10-36)35-25(15-19)42-20-5-7-37(8-6-20)27(39)43-28(2,3)4/h13-16,20H,5-12,17H2,1-4H3,(H,34,38)
• InChIKey: QJBDOQVHHQNAIE-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.99
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 168928869) is tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate is Cc1cc(F)c(NC(=O)OCC(Cl)(Cl)Cl)cc1-c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate?

The InChIKey is QJBDOQVHHQNAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl3FN4O6/c1-18-13-22(33)23(34-26(38)41-17-29(30,31)32)16-21(18)19-14-24(36-9-11-40-12-10-36)35-25(15-19)42-20-5-7-37(8-6-20)27(39)43-28(2,3)4/h13-16,20H,5-12,17H2,1-4H3,(H,34,38).

What are the key properties of tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 661.99 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-fluoro-2-methyl-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 168928869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).