1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol

C22H19F2NO — CID 68933307

IUPAC1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol
SMILESOC1([C@H]2CCC(c3c(F)cccc3F)=N2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H19F2NO/c23-17-7-4-8-18(24)21(17)19-9-10-20(25-19)22(26)13-11-16(12-14-22)15-5-2-1-3-6-15/h1-8,11-14,16,20,26H,9-10H2/t16?,20-,22?/m1/s1
InChIKeyWYLWHVMKNSRCFP-PWOUQQLPSA-N
MW351.40 g/mol
LogP4.56
Rot. Bonds3

About 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol

1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol (PubChem CID 68933307) has the molecular formula C22H19F2NO and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol
PubChem CID68933307
Molecular FormulaC22H19F2NO
Molecular Weight351.40 g/mol
Exact Mass351.14
IUPAC Name1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol
SMILESOC1([C@H]2CCC(c3c(F)cccc3F)=N2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H19F2NO/c23-17-7-4-8-18(24)21(17)19-9-10-20(25-19)22(26)13-11-16(12-14-22)15-5-2-1-3-6-15/h1-8,11-14,16,20,26H,9-10H2/t16?,20-,22?/m1/s1
InChIKeyWYLWHVMKNSRCFP-PWOUQQLPSA-N
XLogP4.56
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol?
The IUPAC name of 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol (CID 68933307) is 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol?
The canonical SMILES for 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol is OC1([C@H]2CCC(c3c(F)cccc3F)=N2)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol?
The InChIKey is WYLWHVMKNSRCFP-PWOUQQLPSA-N. The full InChI is InChI=1S/C22H19F2NO/c23-17-7-4-8-18(24)21(17)19-9-10-20(25-19)22(26)13-11-16(12-14-22)15-5-2-1-3-6-15/h1-8,11-14,16,20,26H,9-10H2/t16?,20-,22?/m1/s1.
What are the key properties of 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol?
1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol has a molecular weight of 351.40 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 68933307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).