(2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole

C24H21F4NS — CID 142128955

IUPAC(2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESC/C=C\C(=C/C=C/[C@H]1CCC(c2c(F)cccc2F)=N1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C24H21F4NS/c1-2-5-16(17-10-13-19(14-11-17)30-24(27)28)6-3-7-18-12-15-22(29-18)23-20(25)8-4-9-21(23)26/h2-11,13-14,18,24H,12,15H2,1H3/b5-2-,7-3+,16-6+/t18-/m0/s1
InChIKeyOWESGUUUUFQPEE-QLPQFYIDSA-N
MW431.50 g/mol
LogP7.45
Rot. Bonds7

About (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole

(2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 142128955) has the molecular formula C24H21F4NS and a molecular weight of 431.50 g/mol. Its IUPAC name is (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
PubChem CID142128955
Molecular FormulaC24H21F4NS
Molecular Weight431.50 g/mol
Exact Mass431.13
IUPAC Name(2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
SMILESC/C=C\C(=C/C=C/[C@H]1CCC(c2c(F)cccc2F)=N1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C24H21F4NS/c1-2-5-16(17-10-13-19(14-11-17)30-24(27)28)6-3-7-18-12-15-22(29-18)23-20(25)8-4-9-21(23)26/h2-11,13-14,18,24H,12,15H2,1H3/b5-2-,7-3+,16-6+/t18-/m0/s1
InChIKeyOWESGUUUUFQPEE-QLPQFYIDSA-N
XLogP7.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009789
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfinyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009795
(2R)-2-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 12009796
3-(4-Fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole
CID 12831597
5-(2,6-difluorophenyl)-3-methyl-2-[4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-pyrrole
CID 12979406
N-benzyl-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethanimine
CID 20728938
5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 23596473
2,6-dimethyl-5-phenyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-2H-pyridin-3-imine
CID 56612085
(2R)-2-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 57543223
(2R)-2-[4-[4-(difluoromethylsulfinyl)phenyl]phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 57543225
2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(2,4,6-trifluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915224
5-(2-methylphenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 58915241

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole (CID 142128955) is (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is C/C=C\C(=C/C=C/[C@H]1CCC(c2c(F)cccc2F)=N1)c1ccc(SC(F)F)cc1.
What is the InChIKey of (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is OWESGUUUUFQPEE-QLPQFYIDSA-N. The full InChI is InChI=1S/C24H21F4NS/c1-2-5-16(17-10-13-19(14-11-17)30-24(27)28)6-3-7-18-12-15-22(29-18)23-20(25)8-4-9-21(23)26/h2-11,13-14,18,24H,12,15H2,1H3/b5-2-,7-3+,16-6+/t18-/m0/s1.
What are the key properties of (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole?
(2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 431.50 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3E,5Z)-4-[4-(difluoromethylsulfanyl)phenyl]hepta-1,3,5-trienyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142128955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).