butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate

C28H28F2N2O2 — CID 10115633

IUPACbutyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-3-4-18-34-28(33)32(2)22-14-12-20(13-15-22)19-8-10-21(11-9-19)25-16-17-26(31-25)27-23(29)6-5-7-24(27)30/h5-15,25H,3-4,16-18H2,1-2H3
InChIKeyGDADBIZKPZIVKI-UHFFFAOYSA-N
MW462.54 g/mol
LogP7.33
Rot. Bonds7

About butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate

butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate (PubChem CID 10115633) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate
PubChem CID10115633
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Namebutyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-3-4-18-34-28(33)32(2)22-14-12-20(13-15-22)19-8-10-21(11-9-19)25-16-17-26(31-25)27-23(29)6-5-7-24(27)30/h5-15,25H,3-4,16-18H2,1-2H3
InChIKeyGDADBIZKPZIVKI-UHFFFAOYSA-N
XLogP7.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate?
The IUPAC name of butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate (CID 10115633) is butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate?
The canonical SMILES for butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate is CCCCOC(=O)N(C)c1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate?
The InChIKey is GDADBIZKPZIVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c1-3-4-18-34-28(33)32(2)22-14-12-20(13-15-22)19-8-10-21(11-9-19)25-16-17-26(31-25)27-23(29)6-5-7-24(27)30/h5-15,25H,3-4,16-18H2,1-2H3.
What are the key properties of butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate?
butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate has a molecular weight of 462.54 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 10115633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).