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

C28H28F2N2O2 — CID 10161802

IUPAC2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCC(C)(C)COC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-28(2,3)17-34-27(33)31-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24-15-16-25(32-24)26-22(29)5-4-6-23(26)30/h4-14,24H,15-17H2,1-3H3,(H,31,33)
InChIKeySRDJZGWKKZLDSG-UHFFFAOYSA-N
MW462.54 g/mol
LogP7.55
Rot. Bonds5

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

2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (PubChem CID 10161802) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
PubChem CID10161802
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCC(C)(C)COC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-28(2,3)17-34-27(33)31-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24-15-16-25(32-24)26-22(29)5-4-6-23(26)30/h4-14,24H,15-17H2,1-3H3,(H,31,33)
InChIKeySRDJZGWKKZLDSG-UHFFFAOYSA-N
XLogP7.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (CID 10161802) is 2,2-dimethylpropyl 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-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is CC(C)(C)COC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The InChIKey is SRDJZGWKKZLDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c1-28(2,3)17-34-27(33)31-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24-15-16-25(32-24)26-22(29)5-4-6-23(26)30/h4-14,24H,15-17H2,1-3H3,(H,31,33).
What are the key properties of 2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate has a molecular weight of 462.54 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 10161802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).