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

C28H28F2N2O2 — CID 10161803

IUPACpentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCCC(CC)OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-3-22(4-2)34-28(33)31-21-14-12-19(13-15-21)18-8-10-20(11-9-18)25-16-17-26(32-25)27-23(29)6-5-7-24(27)30/h5-15,22,25H,3-4,16-17H2,1-2H3,(H,31,33)
InChIKeyLITSZPYFNLQHRW-UHFFFAOYSA-N
MW462.54 g/mol
LogP7.69
Rot. Bonds7

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

pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (PubChem CID 10161803) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Namepentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
PubChem CID10161803
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Namepentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCCC(CC)OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H28F2N2O2/c1-3-22(4-2)34-28(33)31-21-14-12-19(13-15-21)18-8-10-20(11-9-18)25-16-17-26(32-25)27-23(29)6-5-7-24(27)30/h5-15,22,25H,3-4,16-17H2,1-2H3,(H,31,33)
InChIKeyLITSZPYFNLQHRW-UHFFFAOYSA-N
XLogP7.69
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The IUPAC name of pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (CID 10161803) is pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.
What is the SMILES notation for pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The canonical SMILES for pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is CCC(CC)OC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The InChIKey is LITSZPYFNLQHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c1-3-22(4-2)34-28(33)31-21-14-12-19(13-15-21)18-8-10-20(11-9-18)25-16-17-26(32-25)27-23(29)6-5-7-24(27)30/h5-15,22,25H,3-4,16-17H2,1-2H3,(H,31,33).
What are the key properties of pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
pentan-3-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 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 10161803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).