4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole

C24H23F3N4S — CID 24793734

IUPAC4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H23F3N4S/c1-15-5-7-17(8-6-15)13-31-20-10-9-18(24(25,26)27)12-19(20)29-22(31)21-4-3-11-30(21)23-28-16(2)14-32-23/h5-10,12,14,21H,3-4,11,13H2,1-2H3
InChIKeyMACMMCDYLITBHI-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.52
Rot. Bonds4

About 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole

4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole (PubChem CID 24793734) has the molecular formula C24H23F3N4S and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole
PubChem CID24793734
Molecular FormulaC24H23F3N4S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C24H23F3N4S/c1-15-5-7-17(8-6-15)13-31-20-10-9-18(24(25,26)27)12-19(20)29-22(31)21-4-3-11-30(21)23-28-16(2)14-32-23/h5-10,12,14,21H,3-4,11,13H2,1-2H3
InChIKeyMACMMCDYLITBHI-UHFFFAOYSA-N
XLogP6.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole (CID 24793734) is 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole is Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
The InChIKey is MACMMCDYLITBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4S/c1-15-5-7-17(8-6-15)13-31-20-10-9-18(24(25,26)27)12-19(20)29-22(31)21-4-3-11-30(21)23-28-16(2)14-32-23/h5-10,12,14,21H,3-4,11,13H2,1-2H3.
What are the key properties of 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole has a molecular weight of 456.54 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 24793734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).