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

C25H23F3N4O2S — CID 118128024

IUPAC[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C25H23F3N4O2S/c1-13-10-11-32(21(13)23-30-18-9-6-16(25(26,27)28)12-19(18)31-23)24(33)20-22(35-14(2)29-20)15-4-7-17(34-3)8-5-15/h4-9,12-13,21H,10-11H2,1-3H3,(H,30,31)/t13-,21-/m0/s1
InChIKeyKUAHZOFZPKHZLU-ZSEKCTLFSA-N
MW500.55 g/mol
LogP6.25
Rot. Bonds4

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

[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118128024) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118128024
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C25H23F3N4O2S/c1-13-10-11-32(21(13)23-30-18-9-6-16(25(26,27)28)12-19(18)31-23)24(33)20-22(35-14(2)29-20)15-4-7-17(34-3)8-5-15/h4-9,12-13,21H,10-11H2,1-3H3,(H,30,31)/t13-,21-/m0/s1
InChIKeyKUAHZOFZPKHZLU-ZSEKCTLFSA-N
XLogP6.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-{[2-(Trifluoromethoxy)benzoyl]amino}-N-[6-(Trifluoromethyl)-1h-Benzimidazol-2-Yl]-1,3-Thiazole-4-Carboxamide
CID 70679288
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44433807
N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44433809
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(2-fluoro-4-methoxyphenyl)ethanone
CID 89726488
DYRKi
CID 117795528
US9732075, Example 4.147
CID 118127039
US9732075, Example 5.260
CID 118127053
US9732075, Example 1.135
CID 118127055
US9732075, Example 5.78
CID 118127075
US9732075, Example 6.33
CID 118127079
US9732075, Example 4.149
CID 118127095
US9732075, Example 5.245
CID 118127111

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118128024) is [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is COc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is KUAHZOFZPKHZLU-ZSEKCTLFSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-13-10-11-32(21(13)23-30-18-9-6-16(25(26,27)28)12-19(18)31-23)24(33)20-22(35-14(2)29-20)15-4-7-17(34-3)8-5-15/h4-9,12-13,21H,10-11H2,1-3H3,(H,30,31)/t13-,21-/m0/s1.
What are the key properties of [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 500.55 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).