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

C28H28F2N2O2 — CID 10161801

IUPAC3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCC(C)C(C)OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-17(2)18(3)34-28(33)31-22-13-11-20(12-14-22)19-7-9-21(10-8-19)25-15-16-26(32-25)27-23(29)5-4-6-24(27)30/h4-14,17-18,25H,15-16H2,1-3H3,(H,31,33)
InChIKeyBSBJDPCSSGNLDF-UHFFFAOYSA-N
MW462.54 g/mol
LogP7.55
Rot. Bonds6

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

3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (PubChem CID 10161801) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Name3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
PubChem CID10161801
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCC(C)C(C)OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-17(2)18(3)34-28(33)31-22-13-11-20(12-14-22)19-7-9-21(10-8-19)25-15-16-26(32-25)27-23(29)5-4-6-24(27)30/h4-14,17-18,25H,15-16H2,1-3H3,(H,31,33)
InChIKeyBSBJDPCSSGNLDF-UHFFFAOYSA-N
XLogP7.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The IUPAC name of 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (CID 10161801) is 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.
What is the SMILES notation for 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The canonical SMILES for 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is CC(C)C(C)OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The InChIKey is BSBJDPCSSGNLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c1-17(2)18(3)34-28(33)31-22-13-11-20(12-14-22)19-7-9-21(10-8-19)25-15-16-26(32-25)27-23(29)5-4-6-24(27)30/h4-14,17-18,25H,15-16H2,1-3H3,(H,31,33).
What are the key properties of 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
3-methylbutan-2-yl 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, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 10161801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).