1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one

C34H36F3N3O2S — CID 142917504

IUPAC1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one
SMILESCCC(C)c1ccc(F)cc1.CCN(C)C(O)CN1C(=O)C(c2ccc(F)cc2)(c2ccc(F)cc2)N=C1c1cccs1
InChIInChI=1S/C24H23F2N3O2S.C10H13F/c1-3-28(2)21(30)15-29-22(20-5-4-14-32-20)27-24(23(29)31,16-6-10-18(25)11-7-16)17-8-12-19(26)13-9-17;1-3-8(2)9-4-6-10(11)7-5-9/h4-14,21,30H,3,15H2,1-2H3;4-8H,3H2,1-2H3
InChIKeyZOCFJDDHCPVFAO-UHFFFAOYSA-N
MW607.74 g/mol
LogP7.17
Rot. Bonds9

About 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one

1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one (PubChem CID 142917504) has the molecular formula C34H36F3N3O2S and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one.

Molecular Properties

Compound Name1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one
PubChem CID142917504
Molecular FormulaC34H36F3N3O2S
Molecular Weight607.74 g/mol
Exact Mass607.25
IUPAC Name1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one
SMILESCCC(C)c1ccc(F)cc1.CCN(C)C(O)CN1C(=O)C(c2ccc(F)cc2)(c2ccc(F)cc2)N=C1c1cccs1
InChIInChI=1S/C24H23F2N3O2S.C10H13F/c1-3-28(2)21(30)15-29-22(20-5-4-14-32-20)27-24(23(29)31,16-6-10-18(25)11-7-16)17-8-12-19(26)13-9-17;1-3-8(2)9-4-6-10(11)7-5-9/h4-14,21,30H,3,15H2,1-2H3;4-8H,3H2,1-2H3
InChIKeyZOCFJDDHCPVFAO-UHFFFAOYSA-N
XLogP7.17
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
The IUPAC name of 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one (CID 142917504) is 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one.
What is the SMILES notation for 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
The canonical SMILES for 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one is CCC(C)c1ccc(F)cc1.CCN(C)C(O)CN1C(=O)C(c2ccc(F)cc2)(c2ccc(F)cc2)N=C1c1cccs1.
What is the InChIKey of 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
The InChIKey is ZOCFJDDHCPVFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S.C10H13F/c1-3-28(2)21(30)15-29-22(20-5-4-14-32-20)27-24(23(29)31,16-6-10-18(25)11-7-16)17-8-12-19(26)13-9-17;1-3-8(2)9-4-6-10(11)7-5-9/h4-14,21,30H,3,15H2,1-2H3;4-8H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one has a molecular weight of 607.74 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-fluorobenzene;3-[2-[ethyl(methyl)amino]-2-hydroxyethyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one is sourced from PubChem (CID 142917504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).