4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine

C27H26F2N2O — CID 142843015

IUPAC4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine
SMILESO=CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1.c1ccc(C2CCCN2)cc1
InChIInChI=1S/C17H13F2NO.C10H13N/c18-14-6-7-16(19)15(9-14)13-8-17(20(10-13)11-21)12-4-2-1-3-5-12;1-2-5-9(6-3-1)10-7-4-8-11-10/h1-9,11,17H,10H2;1-3,5-6,10-11H,4,7-8H2
InChIKeyKWSFJYQMNDYJRZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.67
Rot. Bonds4

About 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine

4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine (PubChem CID 142843015) has the molecular formula C27H26F2N2O and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine
PubChem CID142843015
Molecular FormulaC27H26F2N2O
Molecular Weight432.51 g/mol
Exact Mass432.20
IUPAC Name4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine
SMILESO=CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1.c1ccc(C2CCCN2)cc1
InChIInChI=1S/C17H13F2NO.C10H13N/c18-14-6-7-16(19)15(9-14)13-8-17(20(10-13)11-21)12-4-2-1-3-5-12;1-2-5-9(6-3-1)10-7-4-8-11-10/h1-9,11,17H,10H2;1-3,5-6,10-11H,4,7-8H2
InChIKeyKWSFJYQMNDYJRZ-UHFFFAOYSA-N
XLogP5.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-piperazin-1-ylpropan-2-one
CID 69266113
(2S)-4-(2,5-difluorophenyl)-1-(2-ethylsulfonylethyl)-2-phenyl-2,5-dihydropyrrole
CID 58641378
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402
3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol
CID 142842930
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
CID 91593238
3-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-ethylprop-1-en-2-amine
CID 142842990
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
(2S)-2-(2,5-difluorophenyl)pyrrolidine
CID 7176288
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201
2-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylbutanamide
CID 68897092
(3R)-N-[[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]methyl]-N,1-dimethylpyrrolidin-3-amine
CID 142843058

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine?
The IUPAC name of 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine (CID 142843015) is 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine.
What is the SMILES notation for 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine?
The canonical SMILES for 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine is O=CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1.c1ccc(C2CCCN2)cc1.
What is the InChIKey of 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine?
The InChIKey is KWSFJYQMNDYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO.C10H13N/c18-14-6-7-16(19)15(9-14)13-8-17(20(10-13)11-21)12-4-2-1-3-5-12;1-2-5-9(6-3-1)10-7-4-8-11-10/h1-9,11,17H,10H2;1-3,5-6,10-11H,4,7-8H2.
What are the key properties of 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine?
4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine has a molecular weight of 432.51 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine is sourced from PubChem (CID 142843015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).