5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

C29H20F5NO — CID 12979405

IUPAC5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(c2ccccc2)C1
InChIInChI=1S/C29H20F5NO/c30-24-7-4-8-25(31)27(24)26-17-23(20-5-2-1-3-6-20)28(35-26)21-11-9-18(10-12-21)19-13-15-22(16-14-19)36-29(32,33)34/h1-16,23,28H,17H2
InChIKeyLEERCMMCTIJREK-UHFFFAOYSA-N
MW493.48 g/mol
LogP8.25
Rot. Bonds5

About 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 12979405) has the molecular formula C29H20F5NO and a molecular weight of 493.48 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID12979405
Molecular FormulaC29H20F5NO
Molecular Weight493.48 g/mol
Exact Mass493.15
IUPAC Name5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(c2ccccc2)C1
InChIInChI=1S/C29H20F5NO/c30-24-7-4-8-25(31)27(24)26-17-23(20-5-2-1-3-6-20)28(35-26)21-11-9-18(10-12-21)19-13-15-22(16-14-19)36-29(32,33)34/h1-16,23,28H,17H2
InChIKeyLEERCMMCTIJREK-UHFFFAOYSA-N
XLogP8.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole with MolForge

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Related Compounds

(3E)-4-(4-methoxyphenyl)-1-oxido-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-2H-azet-1-ium
CID 102450650
N-[2-fluoro-2,2-bis(4-methoxyphenyl)-1-phenyl-ethylidene]-N-(2-phenylethyl)amine
CID 129765312
3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium
CID 134837347
(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
CID 138975074
(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 138975136
N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine
CID 164682602
(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 176434358
5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 9823158
2-(2,6-Difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 9844972
2-(2,6-Difluorophenyl)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 9868418
4-[4-[4-(Difluoromethoxy)phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 9909005
5-(2-methylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 9952562

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 12979405) is 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(c2ccccc2)C1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is LEERCMMCTIJREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F5NO/c30-24-7-4-8-25(31)27(24)26-17-23(20-5-2-1-3-6-20)28(35-26)21-11-9-18(10-12-21)19-13-15-22(16-14-19)36-29(32,33)34/h1-16,23,28H,17H2.
What are the key properties of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 493.48 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-phenyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12979405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).