3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid

C31H28F2N2O4 — CID 171586591

About 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid

3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid (PubChem CID 171586591) has the molecular formula C31H28F2N2O4 and a molecular weight of 530.57 g/mol. Its IUPAC name is 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
• PubChem CID: 171586591
• Molecular Formula: C31H28F2N2O4
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.20
• IUPAC Name: 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
• SMILES: CN(c1cc(F)c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)c1)C1CC(C(=O)O)C1
• InChI: InChI=1S/C31H28F2N2O4/c1-35(23-14-22(15-23)31(36)37)24-16-26(32)29(27(33)17-24)25-12-13-28(38-18-20-8-4-2-5-9-20)34-30(25)39-19-21-10-6-3-7-11-21/h2-13,16-17,22-23H,14-15,18-19H2,1H3,(H,36,37)
• InChIKey: PVAUOSPLSIFVTO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid (CID 171586591) is 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid is CN(c1cc(F)c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c(F)c1)C1CC(C(=O)O)C1.

What is the InChIKey of 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?

The InChIKey is PVAUOSPLSIFVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O4/c1-35(23-14-22(15-23)31(36)37)24-16-26(32)29(27(33)17-24)25-12-13-28(38-18-20-8-4-2-5-9-20)34-30(25)39-19-21-10-6-3-7-11-21/h2-13,16-17,22-23H,14-15,18-19H2,1H3,(H,36,37).

What are the key properties of 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?

3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171586591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).