[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate

C31H30Cl2F2N2O5 — CID 71092621

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate (PubChem CID 71092621) has the molecular formula C31H30Cl2F2N2O5 and a molecular weight of 619.49 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate
• PubChem CID: 71092621
• Molecular Formula: C31H30Cl2F2N2O5
• Molecular Weight: 619.49 g/mol
• Exact Mass: 618.15
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate
• SMILES: O=C(CN1CCCC1C(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccccc1
• InChI: InChI=1S/C31H30Cl2F2N2O5/c32-23-15-36-16-24(33)22(23)14-28(21-10-11-27(42-31(34)35)29(13-21)40-18-19-8-9-19)41-30(39)25-7-4-12-37(25)17-26(38)20-5-2-1-3-6-20/h1-3,5-6,10-11,13,15-16,19,25,28,31H,4,7-9,12,14,17-18H2
• InChIKey: SMUIXKHPWMJRRE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.49
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate (CID 71092621) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate is O=C(CN1CCCC1C(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccccc1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate?

The InChIKey is SMUIXKHPWMJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O5/c32-23-15-36-16-24(33)22(23)14-28(21-10-11-27(42-31(34)35)29(13-21)40-18-19-8-9-19)41-30(39)25-7-4-12-37(25)17-26(38)20-5-2-1-3-6-20/h1-3,5-6,10-11,13,15-16,19,25,28,31H,4,7-9,12,14,17-18H2.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate has a molecular weight of 619.49 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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] 1-phenacylpyrrolidine-2-carboxylate is sourced from PubChem (CID 71092621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).