1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione

C19H15F2N3O2 — CID 12995194

IUPAC1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH]n([C@H]2CC=C[C@@H]2c2ccc(F)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C19H15F2N3O2/c20-15-10-9-12(11-16(15)21)14-7-4-8-17(14)24-19(26)23(18(25)22-24)13-5-2-1-3-6-13/h1-7,9-11,14,17H,8H2,(H,22,25)/t14-,17+/m1/s1
InChIKeyYQDLTUGRJGYFPO-PBHICJAKSA-N
MW355.34 g/mol
LogP2.89
Rot. Bonds3

About 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione

1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione (PubChem CID 12995194) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione
PubChem CID12995194
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH]n([C@H]2CC=C[C@@H]2c2ccc(F)c(F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C19H15F2N3O2/c20-15-10-9-12(11-16(15)21)14-7-4-8-17(14)24-19(26)23(18(25)22-24)13-5-2-1-3-6-13/h1-7,9-11,14,17H,8H2,(H,22,25)/t14-,17+/m1/s1
InChIKeyYQDLTUGRJGYFPO-PBHICJAKSA-N
XLogP2.89
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10562887, Example 19
CID 154826559
US10562887, Example 20
CID 154826560
US10562887, Example 28
CID 154826571
US10562887, Example 33
CID 154826576
Bicarbamimide, 2-alpha-methylbenzyl-3-phenyl-
CID 215084
Bicarbamimide, 2-(diphenylmethyl)-3-phenyl-
CID 215086
Bicarbamimide, 2-(alpha-methylphenethyl)-3-phenyl-
CID 24835732
US10562887, Example 4
CID 154826544
Bicarbamimide, 2-phenethyl-3-phenyl-
CID 215073
Bicarbamimide, 2-phenyl-3-(3-phenylpropyl)-
CID 3065426
4-[(2-Fluorophenyl)methyl]-1-phenyl-1,2,4-triazolidine-3,5-dione
CID 4789831
N,2-bis(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 45924625

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione (CID 12995194) is 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione is O=c1[nH]n([C@H]2CC=C[C@@H]2c2ccc(F)c(F)c2)c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is YQDLTUGRJGYFPO-PBHICJAKSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c20-15-10-9-12(11-16(15)21)14-7-4-8-17(14)24-19(26)23(18(25)22-24)13-5-2-1-3-6-13/h1-7,9-11,14,17H,8H2,(H,22,25)/t14-,17+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 355.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(3,4-difluorophenyl)cyclopent-3-en-1-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 12995194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).