[5-(2-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 118127039

IUPAC[5-(2-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1sc(C)nc1C(=O)N1CC[C@H](C)[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H23F3N4O2S/c1-13-10-11-32(21(13)23-30-17-9-8-15(25(26,27)28)12-18(17)31-23)24(33)20-22(35-14(2)29-20)16-6-4-5-7-19(16)34-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,30,31)/t13-,21-/m0/s1
InChIKeyHSYQQLUUOHCUPB-ZSEKCTLFSA-N
MW500.55 g/mol
LogP6.25
Rot. Bonds4

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

[5-(2-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 118127039) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is [5-(2-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-(2-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127039
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name[5-(2-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1sc(C)nc1C(=O)N1CC[C@H](C)[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C25H23F3N4O2S/c1-13-10-11-32(21(13)23-30-17-9-8-15(25(26,27)28)12-18(17)31-23)24(33)20-22(35-14(2)29-20)16-6-4-5-7-19(16)34-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,30,31)/t13-,21-/m0/s1
InChIKeyHSYQQLUUOHCUPB-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

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Frequently Asked Questions

What is the IUPAC name of [5-(2-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-(2-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127039) is [5-(2-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-(2-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-(2-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is COc1ccccc1-c1sc(C)nc1C(=O)N1CC[C@H](C)[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of [5-(2-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 HSYQQLUUOHCUPB-ZSEKCTLFSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-13-10-11-32(21(13)23-30-17-9-8-15(25(26,27)28)12-18(17)31-23)24(33)20-22(35-14(2)29-20)16-6-4-5-7-19(16)34-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,30,31)/t13-,21-/m0/s1.
What are the key properties of [5-(2-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(2-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-(2-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 118127039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).