[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate

C37H40Cl2F2N2O8 — CID 175013325

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate (PubChem CID 175013325) has the molecular formula C37H40Cl2F2N2O8 and a molecular weight of 749.64 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate
• PubChem CID: 175013325
• Molecular Formula: C37H40Cl2F2N2O8
• Molecular Weight: 749.64 g/mol
• Exact Mass: 748.21
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate
• SMILES: O=C(CN1CCC(O)CC1)OCc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCC1CC1
• InChI: InChI=1S/C37H40Cl2F2N2O8/c38-29-16-42-17-30(39)28(29)15-33(24-5-8-32(51-37(40)41)34(14-24)48-20-23-3-4-23)50-36(46)25-6-7-31(47-19-22-1-2-22)26(13-25)21-49-35(45)18-43-11-9-27(44)10-12-43/h5-8,13-14,16-17,22-23,27,33,37,44H,1-4,9-12,15,18-21H2
• InChIKey: SNDYHQYLIAXGIJ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.64
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate (CID 175013325) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate is O=C(CN1CCC(O)CC1)OCc1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCC1CC1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate?

The InChIKey is SNDYHQYLIAXGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2F2N2O8/c38-29-16-42-17-30(39)28(29)15-33(24-5-8-32(51-37(40)41)34(14-24)48-20-23-3-4-23)50-36(46)25-6-7-31(47-19-22-1-2-22)26(13-25)21-49-35(45)18-43-11-9-27(44)10-12-43/h5-8,13-14,16-17,22-23,27,33,37,44H,1-4,9-12,15,18-21H2.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate has a molecular weight of 749.64 g/mol, XLogP of 7.21, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 175013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).