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

C28H27F2N3O — CID 10161623

IUPACN-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)N1CCCCC1
InChIInChI=1S/C28H27F2N3O/c29-23-5-4-6-24(30)27(23)26-16-15-25(32-26)21-9-7-19(8-10-21)20-11-13-22(14-12-20)31-28(34)33-17-2-1-3-18-33/h4-14,25H,1-3,15-18H2,(H,31,34)
InChIKeyZJKJDFXLYQQUPJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.97
Rot. Bonds4

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

N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide (PubChem CID 10161623) has the molecular formula C28H27F2N3O and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide
PubChem CID10161623
Molecular FormulaC28H27F2N3O
Molecular Weight459.54 g/mol
Exact Mass459.21
IUPAC NameN-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)N1CCCCC1
InChIInChI=1S/C28H27F2N3O/c29-23-5-4-6-24(30)27(23)26-16-15-25(32-26)21-9-7-19(8-10-21)20-11-13-22(14-12-20)31-28(34)33-17-2-1-3-18-33/h4-14,25H,1-3,15-18H2,(H,31,34)
InChIKeyZJKJDFXLYQQUPJ-UHFFFAOYSA-N
XLogP6.97
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide (CID 10161623) is N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1)N1CCCCC1.
What is the InChIKey of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide?
The InChIKey is ZJKJDFXLYQQUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O/c29-23-5-4-6-24(30)27(23)26-16-15-25(32-26)21-9-7-19(8-10-21)20-11-13-22(14-12-20)31-28(34)33-17-2-1-3-18-33/h4-14,25H,1-3,15-18H2,(H,31,34).
What are the key properties of N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide?
N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 10161623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).