[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C26H25F3N4O2S — CID 118127111

IUPAC[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C26H25F3N4O2S/c1-14-6-7-17(12-15(14)2)22-21(30-16(3)36-22)23(34)33-11-5-10-25(33,4)24-31-19-9-8-18(13-20(19)32-24)35-26(27,28)29/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyHQVATFSVRAOBKU-VWLOTQADSA-N
MW514.57 g/mol
LogP6.66
Rot. Bonds4

About [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127111) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127111
Molecular FormulaC26H25F3N4O2S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Name[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C26H25F3N4O2S/c1-14-6-7-17(12-15(14)2)22-21(30-16(3)36-22)23(34)33-11-5-10-25(33,4)24-31-19-9-8-18(13-20(19)32-24)35-26(27,28)29/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyHQVATFSVRAOBKU-VWLOTQADSA-N
XLogP6.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127111) is [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is HQVATFSVRAOBKU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c1-14-6-7-17(12-15(14)2)22-21(30-16(3)36-22)23(34)33-11-5-10-25(33,4)24-31-19-9-8-18(13-20(19)32-24)35-26(27,28)29/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,32)/t25-/m0/s1.
What are the key properties of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 514.57 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).