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

C26H25F3N4OS — CID 118127047

IUPAC[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C26H25F3N4OS/c1-13-5-6-17(11-15(13)3)23-21(30-16(4)35-23)25(34)33-10-9-14(2)22(33)24-31-19-8-7-18(26(27,28)29)12-20(19)32-24/h5-8,11-12,14,22H,9-10H2,1-4H3,(H,31,32)/t14-,22-/m0/s1
InChIKeyHBSKMUVHZAPPQG-FPTDNZKUSA-N
MW498.57 g/mol
LogP6.85
Rot. Bonds3

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

[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127047) has the molecular formula C26H25F3N4OS and a molecular weight of 498.57 g/mol. Its IUPAC name is [5-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127047
Molecular FormulaC26H25F3N4OS
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C26H25F3N4OS/c1-13-5-6-17(11-15(13)3)23-21(30-16(4)35-23)25(34)33-10-9-14(2)22(33)24-31-19-8-7-18(26(27,28)29)12-20(19)32-24/h5-8,11-12,14,22H,9-10H2,1-4H3,(H,31,32)/t14-,22-/m0/s1
InChIKeyHBSKMUVHZAPPQG-FPTDNZKUSA-N
XLogP6.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127047) is [5-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of [5-(3,4-dimethylphenyl)-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 HBSKMUVHZAPPQG-FPTDNZKUSA-N. The full InChI is InChI=1S/C26H25F3N4OS/c1-13-5-6-17(11-15(13)3)23-21(30-16(4)35-23)25(34)33-10-9-14(2)22(33)24-31-19-8-7-18(26(27,28)29)12-20(19)32-24/h5-8,11-12,14,22H,9-10H2,1-4H3,(H,31,32)/t14-,22-/m0/s1.
What are the key properties of [5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-(3,4-dimethylphenyl)-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 498.57 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenyl)-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 118127047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).