[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C26H24F3N3OS — CID 118127077

IUPAC[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1C
InChIInChI=1S/C26H24F3N3OS/c1-14-4-5-17(12-16(14)3)23-19(9-11-34-23)25(33)32-10-8-15(2)22(32)24-30-20-7-6-18(26(27,28)29)13-21(20)31-24/h4-7,9,11-13,15,22H,8,10H2,1-3H3,(H,30,31)/t15-,22-/m0/s1
InChIKeyDOWJNTDCOSRZIF-NYHFZMIOSA-N
MW483.56 g/mol
LogP7.15
Rot. Bonds3

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

[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127077) 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-[6-(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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127077
Molecular FormulaC26H24F3N3OS
Molecular Weight483.56 g/mol
Exact Mass483.16
IUPAC Name[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1C
InChIInChI=1S/C26H24F3N3OS/c1-14-4-5-17(12-16(14)3)23-19(9-11-34-23)25(33)32-10-8-15(2)22(32)24-30-20-7-6-18(26(27,28)29)13-21(20)31-24/h4-7,9,11-13,15,22H,8,10H2,1-3H3,(H,30,31)/t15-,22-/m0/s1
InChIKeyDOWJNTDCOSRZIF-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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Related Compounds

Prn-694
CID 90044055
1,3-dimethyl-5-[4-(3-methylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581416
5-[4-(3-ethylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581658
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277578
1,3-dimethyl-5-[2-(thiophen-2-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581403
1,3-dimethyl-5-[4-(2-methylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581427
1,3-dimethyl-5-[4-(4-methylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581434
5-[4-(4-ethylphenyl)-2-(thiophen-2-yl)-1H-imidazol-5-yl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23581665
N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-(2-thienyl)acetamide
CID 839597
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127077) is [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(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-[6-(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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2sccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is DOWJNTDCOSRZIF-NYHFZMIOSA-N. The full InChI is InChI=1S/C26H24F3N3OS/c1-14-4-5-17(12-16(14)3)23-19(9-11-34-23)25(33)32-10-8-15(2)22(32)24-30-20-7-6-18(26(27,28)29)13-21(20)31-24/h4-7,9,11-13,15,22H,8,10H2,1-3H3,(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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-(3,4-dimethylphenyl)thiophen-3-yl]-[(2S,3S)-3-methyl-2-[6-(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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).