[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C26H24F3N3OS — CID 118127536

IUPAC[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)cc1C
InChIInChI=1S/C26H24F3N3OS/c1-14-7-8-17(13-16(14)3)23-18(10-12-34-23)25(33)32-11-9-15(2)22(32)24-30-20-6-4-5-19(21(20)31-24)26(27,28)29/h4-8,10,12-13,15,22H,9,11H2,1-3H3,(H,30,31)/t15-,22-/m0/s1
InChIKeyZESPBMRBBZNENN-NYHFZMIOSA-N
MW483.56 g/mol
LogP7.15
Rot. Bonds3

About [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127536) has the molecular formula C26H24F3N3OS and a molecular weight of 483.56 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127536
Molecular FormulaC26H24F3N3OS
Molecular Weight483.56 g/mol
Exact Mass483.16
IUPAC Name[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)cc1C
InChIInChI=1S/C26H24F3N3OS/c1-14-7-8-17(13-16(14)3)23-18(10-12-34-23)25(33)32-11-9-15(2)22(32)24-30-20-6-4-5-19(21(20)31-24)26(27,28)29/h4-8,10,12-13,15,22H,9,11H2,1-3H3,(H,30,31)/t15-,22-/m0/s1
InChIKeyZESPBMRBBZNENN-NYHFZMIOSA-N
XLogP7.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127536) is [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2sccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C(F)(F)F)cccc3[nH]2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is ZESPBMRBBZNENN-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H24F3N3OS/c1-14-7-8-17(13-16(14)3)23-18(10-12-34-23)25(33)32-11-9-15(2)22(32)24-30-20-6-4-5-19(21(20)31-24)26(27,28)29/h4-8,10,12-13,15,22H,9,11H2,1-3H3,(H,30,31)/t15-,22-/m0/s1.
What are the key properties of [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 483.56 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).