(2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole

C18H17FINS — CID 143077833

IUPAC(2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole
SMILESFC[C@H]1N=C(c2ccccc2)C[C@@H]1c1ccc(SCI)cc1
InChIInChI=1S/C18H17FINS/c19-11-18-16(13-6-8-15(9-7-13)22-12-20)10-17(21-18)14-4-2-1-3-5-14/h1-9,16,18H,10-12H2/t16-,18-/m1/s1
InChIKeyDZUSFQPOIVNBGN-SJLPKXTDSA-N
MW425.31 g/mol
LogP5.49
Rot. Bonds5

About (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole

(2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole (PubChem CID 143077833) has the molecular formula C18H17FINS and a molecular weight of 425.31 g/mol. Its IUPAC name is (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole
PubChem CID143077833
Molecular FormulaC18H17FINS
Molecular Weight425.31 g/mol
Exact Mass425.01
IUPAC Name(2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole
SMILESFC[C@H]1N=C(c2ccccc2)C[C@@H]1c1ccc(SCI)cc1
InChIInChI=1S/C18H17FINS/c19-11-18-16(13-6-8-15(9-7-13)22-12-20)10-17(21-18)14-4-2-1-3-5-14/h1-9,16,18H,10-12H2/t16-,18-/m1/s1
InChIKeyDZUSFQPOIVNBGN-SJLPKXTDSA-N
XLogP5.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-(2-fluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 58915306
5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
CID 58915342
5-(2-fluorophenyl)-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
CID 58915344
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(fluoromethylsulfanyl)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 71038097
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-pyrrole
CID 142128951
(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
(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
CID 15359818
5-phenyl-2-(2-phenylsulfanylpropan-2-yl)-3,4-dihydro-2H-pyrrole
CID 162407809

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole (CID 143077833) is (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole is FC[C@H]1N=C(c2ccccc2)C[C@@H]1c1ccc(SCI)cc1.
What is the InChIKey of (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole?
The InChIKey is DZUSFQPOIVNBGN-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H17FINS/c19-11-18-16(13-6-8-15(9-7-13)22-12-20)10-17(21-18)14-4-2-1-3-5-14/h1-9,16,18H,10-12H2/t16-,18-/m1/s1.
What are the key properties of (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole?
(2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole has a molecular weight of 425.31 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(fluoromethyl)-3-[4-(iodomethylsulfanyl)phenyl]-5-phenyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 143077833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).