tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H37F2N3O4 — CID 156505906

About tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156505906) has the molecular formula C36H37F2N3O4 and a molecular weight of 613.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 156505906
• Molecular Formula: C36H37F2N3O4
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.28
• IUPAC Name: tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2C(F)F)CC1
• InChI: InChI=1S/C36H37F2N3O4/c1-36(2,3)45-35(42)41-20-18-27(19-21-41)29-15-14-28(22-30(29)33(37)38)39-31-16-17-32(43-23-25-10-6-4-7-11-25)40-34(31)44-24-26-12-8-5-9-13-26/h4-18,22,33,39H,19-21,23-24H2,1-3H3
• InChIKey: MXEITJVTWIJSOJ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156505906) is tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2C(F)F)CC1.

What is the InChIKey of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is MXEITJVTWIJSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N3O4/c1-36(2,3)45-35(42)41-20-18-27(19-21-41)29-15-14-28(22-30(29)33(37)38)39-31-16-17-32(43-23-25-10-6-4-7-11-25)40-34(31)44-24-26-12-8-5-9-13-26/h4-18,22,33,39H,19-21,23-24H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 613.71 g/mol, XLogP of 8.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-(difluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156505906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).