2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate

C32H31F7N2O4 — CID 10122184

IUPAC2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)OCCOCCOCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H31F7N2O4/c33-25-3-1-4-26(34)29(25)28-14-13-27(41-28)23-7-5-21(6-8-23)22-9-11-24(12-10-22)40-30(42)45-20-19-44-18-17-43-16-2-15-31(35,36)32(37,38)39/h1,3-12,27H,2,13-20H2,(H,40,42)
InChIKeyRBDPDARPOOZBRV-UHFFFAOYSA-N
MW640.60 g/mol
LogP8.52
Rot. Bonds14

About 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate

2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (PubChem CID 10122184) has the molecular formula C32H31F7N2O4 and a molecular weight of 640.60 g/mol. Its IUPAC name is 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
PubChem CID10122184
Molecular FormulaC32H31F7N2O4
Molecular Weight640.60 g/mol
Exact Mass640.22
IUPAC Name2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)OCCOCCOCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H31F7N2O4/c33-25-3-1-4-26(34)29(25)28-14-13-27(41-28)23-7-5-21(6-8-23)22-9-11-24(12-10-22)40-30(42)45-20-19-44-18-17-43-16-2-15-31(35,36)32(37,38)39/h1,3-12,27H,2,13-20H2,(H,40,42)
InChIKeyRBDPDARPOOZBRV-UHFFFAOYSA-N
XLogP8.52
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The IUPAC name of 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (CID 10122184) is 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.
What is the SMILES notation for 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The canonical SMILES for 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is O=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)OCCOCCOCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The InChIKey is RBDPDARPOOZBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F7N2O4/c33-25-3-1-4-26(34)29(25)28-14-13-27(41-28)23-7-5-21(6-8-23)22-9-11-24(12-10-22)40-30(42)45-20-19-44-18-17-43-16-2-15-31(35,36)32(37,38)39/h1,3-12,27H,2,13-20H2,(H,40,42).
What are the key properties of 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate has a molecular weight of 640.60 g/mol, XLogP of 8.52, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 10122184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).