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

C25H23F3N4O2S — CID 118127377

IUPAC[2-methyl-5-(2-methylphenyl)-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(-c2ccccc2C)s1
InChIInChI=1S/C25H23F3N4O2S/c1-14-7-4-5-8-17(14)21-20(29-15(2)35-21)22(33)32-12-6-11-24(32,3)23-30-18-10-9-16(13-19(18)31-23)34-25(26,27)28/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,30,31)/t24-/m0/s1
InChIKeySXFORXFRTWPISY-DEOSSOPVSA-N
MW500.55 g/mol
LogP6.35
Rot. Bonds4

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

[2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127377) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is [2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127377
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name[2-methyl-5-(2-methylphenyl)-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(-c2ccccc2C)s1
InChIInChI=1S/C25H23F3N4O2S/c1-14-7-4-5-8-17(14)21-20(29-15(2)35-21)22(33)32-12-6-11-24(32,3)23-30-18-10-9-16(13-19(18)31-23)34-25(26,27)28/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,30,31)/t24-/m0/s1
InChIKeySXFORXFRTWPISY-DEOSSOPVSA-N
XLogP6.35
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 ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127377) is [2-methyl-5-(2-methylphenyl)-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 [2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-methyl-5-(2-methylphenyl)-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(-c2ccccc2C)s1.
What is the InChIKey of [2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is SXFORXFRTWPISY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-14-7-4-5-8-17(14)21-20(29-15(2)35-21)22(33)32-12-6-11-24(32,3)23-30-18-10-9-16(13-19(18)31-23)34-25(26,27)28/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,30,31)/t24-/m0/s1.
What are the key properties of [2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 500.55 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(2-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).