1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate

C31H26F2N2O2 — CID 10141542

IUPAC1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H26F2N2O2/c1-20(21-6-3-2-4-7-21)37-31(36)34-25-16-14-23(15-17-25)22-10-12-24(13-11-22)28-18-19-29(35-28)30-26(32)8-5-9-27(30)33/h2-17,20,28H,18-19H2,1H3,(H,34,36)
InChIKeyVTVYZDOTIVGZBM-UHFFFAOYSA-N
MW496.56 g/mol
LogP8.27
Rot. Bonds6

About 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate

1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (PubChem CID 10141542) has the molecular formula C31H26F2N2O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
PubChem CID10141542
Molecular FormulaC31H26F2N2O2
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H26F2N2O2/c1-20(21-6-3-2-4-7-21)37-31(36)34-25-16-14-23(15-17-25)22-10-12-24(13-11-22)28-18-19-29(35-28)30-26(32)8-5-9-27(30)33/h2-17,20,28H,18-19H2,1H3,(H,34,36)
InChIKeyVTVYZDOTIVGZBM-UHFFFAOYSA-N
XLogP8.27
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The IUPAC name of 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (CID 10141542) is 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The canonical SMILES for 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The InChIKey is VTVYZDOTIVGZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O2/c1-20(21-6-3-2-4-7-21)37-31(36)34-25-16-14-23(15-17-25)22-10-12-24(13-11-22)28-18-19-29(35-28)30-26(32)8-5-9-27(30)33/h2-17,20,28H,18-19H2,1H3,(H,34,36).
What are the key properties of 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate has a molecular weight of 496.56 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 10141542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).