[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone

C26H25F3N4O3S — CID 118127701

IUPAC[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3ccc(C(F)(F)F)cc3)[nH]c2cc1OC
InChIInChI=1S/C26H25F3N4O3S/c1-14-30-21(22(37-14)15-6-8-16(9-7-15)26(27,28)29)23(34)33-11-5-10-25(33,2)24-31-17-12-19(35-3)20(36-4)13-18(17)32-24/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyIFEBHXKVKDHYNG-VWLOTQADSA-N
MW530.57 g/mol
LogP6.18
Rot. Bonds5

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

[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (PubChem CID 118127701) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
PubChem CID118127701
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3ccc(C(F)(F)F)cc3)[nH]c2cc1OC
InChIInChI=1S/C26H25F3N4O3S/c1-14-30-21(22(37-14)15-6-8-16(9-7-15)26(27,28)29)23(34)33-11-5-10-25(33,2)24-31-17-12-19(35-3)20(36-4)13-18(17)32-24/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyIFEBHXKVKDHYNG-VWLOTQADSA-N
XLogP6.18
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone (CID 118127701) is [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is COc1cc2nc([C@]3(C)CCCN3C(=O)c3nc(C)sc3-c3ccc(C(F)(F)F)cc3)[nH]c2cc1OC.
What is the InChIKey of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is IFEBHXKVKDHYNG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-14-30-21(22(37-14)15-6-8-16(9-7-15)26(27,28)29)23(34)33-11-5-10-25(33,2)24-31-17-12-19(35-3)20(36-4)13-18(17)32-24/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,32)/t25-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone?
[(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 530.57 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).