4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole

C33H36F2N4S — CID 57143274

IUPAC4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(C(CCCN2CCC(CC3Nc4ccccc4N3Cc3cscn3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H36F2N4S/c34-27-11-7-25(8-12-27)30(26-9-13-28(35)14-10-26)4-3-17-38-18-15-24(16-19-38)20-33-37-31-5-1-2-6-32(31)39(33)21-29-22-40-23-36-29/h1-2,5-14,22-24,30,33,37H,3-4,15-21H2
InChIKeyYWAYPRHCMDONDK-UHFFFAOYSA-N
MW558.74 g/mol
LogP7.89
Rot. Bonds10

About 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole

4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 57143274) has the molecular formula C33H36F2N4S and a molecular weight of 558.74 g/mol. Its IUPAC name is 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID57143274
Molecular FormulaC33H36F2N4S
Molecular Weight558.74 g/mol
Exact Mass558.26
IUPAC Name4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(C(CCCN2CCC(CC3Nc4ccccc4N3Cc3cscn3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H36F2N4S/c34-27-11-7-25(8-12-27)30(26-9-13-28(35)14-10-26)4-3-17-38-18-15-24(16-19-38)20-33-37-31-5-1-2-6-32(31)39(33)21-29-22-40-23-36-29/h1-2,5-14,22-24,30,33,37H,3-4,15-21H2
InChIKeyYWAYPRHCMDONDK-UHFFFAOYSA-N
XLogP7.89
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole (CID 57143274) is 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole is Fc1ccc(C(CCCN2CCC(CC3Nc4ccccc4N3Cc3cscn3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is YWAYPRHCMDONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4S/c34-27-11-7-25(8-12-27)30(26-9-13-28(35)14-10-26)4-3-17-38-18-15-24(16-19-38)20-33-37-31-5-1-2-6-32(31)39(33)21-29-22-40-23-36-29/h1-2,5-14,22-24,30,33,37H,3-4,15-21H2.
What are the key properties of 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole?
4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 558.74 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-2,3-dihydrobenzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 57143274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).