tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate

C43H52FN5O4 — CID 178161700

About tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 178161700) has the molecular formula C43H52FN5O4 and a molecular weight of 721.92 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 178161700
• Molecular Formula: C43H52FN5O4
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.40
• IUPAC Name: tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
• SMILES: [H]/N=C(/c1ccc(N2CCC(CC3CCN(C(=O)OC(C)(C)C)CC3F)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1
• InChI: InChI=1S/C43H52FN5O4/c1-43(2,3)53-42(50)49-24-21-33(37(44)27-49)25-30-19-22-48(23-20-30)34-15-16-35(38(26-34)46-4)40(45)36-17-18-39(51-28-31-11-7-5-8-12-31)47-41(36)52-29-32-13-9-6-10-14-32/h5-18,26,30,33,37,45-46H,19-25,27-29H2,1-4H3/b45-40-
• InChIKey: PCSZVRPFXBQDGX-XULXBNCXSA-N
• XLogP: 8.90
• TPSA: 100.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate (CID 178161700) is tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate is [H]/N=C(/c1ccc(N2CCC(CC3CCN(C(=O)OC(C)(C)C)CC3F)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1.

What is the InChIKey of tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?

The InChIKey is PCSZVRPFXBQDGX-XULXBNCXSA-N. The full InChI is InChI=1S/C43H52FN5O4/c1-43(2,3)53-42(50)49-24-21-33(37(44)27-49)25-30-19-22-48(23-20-30)34-15-16-35(38(26-34)46-4)40(45)36-17-18-39(51-28-31-11-7-5-8-12-31)47-41(36)52-29-32-13-9-6-10-14-32/h5-18,26,30,33,37,45-46H,19-25,27-29H2,1-4H3/b45-40-.

What are the key properties of tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 721.92 g/mol, XLogP of 8.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178161700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).