1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione

C23H19F2NO3S — CID 59961624

IUPAC1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccc(N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)s1
InChIInChI=1S/C23H19F2NO3S/c1-15(27)20(28)12-21(29)22-10-11-23(30-22)26(13-16-2-6-18(24)7-3-16)14-17-4-8-19(25)9-5-17/h2-11H,12-14H2,1H3
InChIKeyRMIHVFXIOOSZMP-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.96
Rot. Bonds9

About 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione

1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione (PubChem CID 59961624) has the molecular formula C23H19F2NO3S and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione.

Molecular Properties

Compound Name1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione
PubChem CID59961624
Molecular FormulaC23H19F2NO3S
Molecular Weight427.47 g/mol
Exact Mass427.11
IUPAC Name1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccc(N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)s1
InChIInChI=1S/C23H19F2NO3S/c1-15(27)20(28)12-21(29)22-10-11-23(30-22)26(13-16-2-6-18(24)7-3-16)14-17-4-8-19(25)9-5-17/h2-11H,12-14H2,1H3
InChIKeyRMIHVFXIOOSZMP-UHFFFAOYSA-N
XLogP4.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione?
The IUPAC name of 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione (CID 59961624) is 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione.
What is the SMILES notation for 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione?
The canonical SMILES for 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione is CC(=O)C(=O)CC(=O)c1ccc(N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)s1.
What is the InChIKey of 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione?
The InChIKey is RMIHVFXIOOSZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3S/c1-15(27)20(28)12-21(29)22-10-11-23(30-22)26(13-16-2-6-18(24)7-3-16)14-17-4-8-19(25)9-5-17/h2-11H,12-14H2,1H3.
What are the key properties of 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione?
1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione has a molecular weight of 427.47 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[bis[(4-fluorophenyl)methyl]amino]thiophen-2-yl]pentane-1,3,4-trione is sourced from PubChem (CID 59961624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).