tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate

C36H40FN3O5 — CID 166168209

About tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate (PubChem CID 166168209) has the molecular formula C36H40FN3O5 and a molecular weight of 613.73 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate
• PubChem CID: 166168209
• Molecular Formula: C36H40FN3O5
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.30
• IUPAC Name: tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate
• SMILES: CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F
• InChI: InChI=1S/C36H40FN3O5/c1-36(2,3)45-35(41)40-20-19-29(32(22-40)42-4)28-16-15-27(21-30(28)37)38-31-17-18-33(43-23-25-11-7-5-8-12-25)39-34(31)44-24-26-13-9-6-10-14-26/h5-18,21,29,32,38H,19-20,22-24H2,1-4H3/t29-,32+/m1/s1
• InChIKey: AEBZZPGSADTDTB-PPTMTGTBSA-N
• XLogP: 7.86
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate (CID 166168209) is tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F.

What is the InChIKey of tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate?

The InChIKey is AEBZZPGSADTDTB-PPTMTGTBSA-N. The full InChI is InChI=1S/C36H40FN3O5/c1-36(2,3)45-35(41)40-20-19-29(32(22-40)42-4)28-16-15-27(21-30(28)37)38-31-17-18-33(43-23-25-11-7-5-8-12-25)39-34(31)44-24-26-13-9-6-10-14-26/h5-18,21,29,32,38H,19-20,22-24H2,1-4H3/t29-,32+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate has a molecular weight of 613.73 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 166168209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).