1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate

C34H39F2N4O4- — CID 140814975

About 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate

1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 140814975) has the molecular formula C34H39F2N4O4- and a molecular weight of 605.71 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 140814975
• Molecular Formula: C34H39F2N4O4-
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.29
• IUPAC Name: 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
• SMILES: Cc1nc(C2CCN(CC3CCOC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1
• InChI: InChI=1S/C34H40F2N4O4/c1-22-26(5-6-30(37-22)24-7-12-39(13-8-24)19-23-11-16-43-20-23)21-44-33-28(17-27(35)18-29(33)36)31-3-2-4-32(38-31)40-14-9-25(10-15-40)34(41)42/h2-6,17-18,23-25H,7-16,19-21H2,1H3,(H,41,42)/p-1
• InChIKey: TYEDVYRBUUYDMA-UHFFFAOYSA-M
• XLogP: 4.49
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 140814975) is 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is Cc1nc(C2CCN(CC3CCOC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1.

What is the InChIKey of 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is TYEDVYRBUUYDMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H40F2N4O4/c1-22-26(5-6-30(37-22)24-7-12-39(13-8-24)19-23-11-16-43-20-23)21-44-33-28(17-27(35)18-29(33)36)31-3-2-4-32(38-31)40-14-9-25(10-15-40)34(41)42/h2-6,17-18,23-25H,7-16,19-21H2,1H3,(H,41,42)/p-1.

What are the key properties of 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?

1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 605.71 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 140814975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).