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

C25H23F3N4O3S — CID 118127348

IUPAC[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C25H23F3N4O3S/c1-14-29-20(21(36-14)15-6-4-7-16(12-15)34-3)22(33)32-11-5-10-24(32,2)23-30-18-9-8-17(13-19(18)31-23)35-25(26,27)28/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,30,31)/t24-/m0/s1
InChIKeyDNKHPDSXRMDYOJ-DEOSSOPVSA-N
MW516.55 g/mol
LogP6.05
Rot. Bonds5

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

[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127348) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-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-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127348
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C25H23F3N4O3S/c1-14-29-20(21(36-14)15-6-4-7-16(12-15)34-3)22(33)32-11-5-10-24(32,2)23-30-18-9-8-17(13-19(18)31-23)35-25(26,27)28/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,30,31)/t24-/m0/s1
InChIKeyDNKHPDSXRMDYOJ-DEOSSOPVSA-N
XLogP6.05
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-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-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127348) is [5-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is COc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is DNKHPDSXRMDYOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-14-29-20(21(36-14)15-6-4-7-16(12-15)34-3)22(33)32-11-5-10-24(32,2)23-30-18-9-8-17(13-19(18)31-23)35-25(26,27)28/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,30,31)/t24-/m0/s1.
What are the key properties of [5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(3-methoxyphenyl)-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 516.55 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-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 118127348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).