3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one

C36H37F2N3OS — CID 142917672

IUPAC3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one
SMILESCCC1(c2ccccc2C)CCN(CCCN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2c2cccs2)CC1
InChIInChI=1S/C36H37F2N3OS/c1-3-35(31-9-5-4-8-26(31)2)19-23-40(24-20-35)21-7-22-41-33(32-10-6-25-43-32)39-36(34(41)42,27-11-15-29(37)16-12-27)28-13-17-30(38)18-14-28/h4-6,8-18,25H,3,7,19-24H2,1-2H3
InChIKeyMBKQZGNNCFBBKN-UHFFFAOYSA-N
MW597.78 g/mol
LogP7.70
Rot. Bonds9

About 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one

3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one (PubChem CID 142917672) has the molecular formula C36H37F2N3OS and a molecular weight of 597.78 g/mol. Its IUPAC name is 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one.

Molecular Properties

Compound Name3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one
PubChem CID142917672
Molecular FormulaC36H37F2N3OS
Molecular Weight597.78 g/mol
Exact Mass597.26
IUPAC Name3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one
SMILESCCC1(c2ccccc2C)CCN(CCCN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2c2cccs2)CC1
InChIInChI=1S/C36H37F2N3OS/c1-3-35(31-9-5-4-8-26(31)2)19-23-40(24-20-35)21-7-22-41-33(32-10-6-25-43-32)39-36(34(41)42,27-11-15-29(37)16-12-27)28-13-17-30(38)18-14-28/h4-6,8-18,25H,3,7,19-24H2,1-2H3
InChIKeyMBKQZGNNCFBBKN-UHFFFAOYSA-N
XLogP7.70
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
The IUPAC name of 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one (CID 142917672) is 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one.
What is the SMILES notation for 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
The canonical SMILES for 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one is CCC1(c2ccccc2C)CCN(CCCN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2c2cccs2)CC1.
What is the InChIKey of 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
The InChIKey is MBKQZGNNCFBBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N3OS/c1-3-35(31-9-5-4-8-26(31)2)19-23-40(24-20-35)21-7-22-41-33(32-10-6-25-43-32)39-36(34(41)42,27-11-15-29(37)16-12-27)28-13-17-30(38)18-14-28/h4-6,8-18,25H,3,7,19-24H2,1-2H3.
What are the key properties of 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one?
3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one has a molecular weight of 597.78 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-ethyl-4-(2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-thiophen-2-ylimidazol-4-one is sourced from PubChem (CID 142917672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).