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

C25H23F3N4OS — CID 118128181

IUPAC[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C25H23F3N4OS/c1-13-4-6-16(7-5-13)22-20(29-15(3)34-22)24(33)32-11-10-14(2)21(32)23-30-18-9-8-17(25(26,27)28)12-19(18)31-23/h4-9,12,14,21H,10-11H2,1-3H3,(H,30,31)/t14-,21-/m0/s1
InChIKeyBFKYTHINBUMHDW-QKKBWIMNSA-N
MW484.55 g/mol
LogP6.55
Rot. Bonds3

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

[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118128181) has the molecular formula C25H23F3N4OS and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118128181
Molecular FormulaC25H23F3N4OS
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C25H23F3N4OS/c1-13-4-6-16(7-5-13)22-20(29-15(3)34-22)24(33)32-11-10-14(2)21(32)23-30-18-9-8-17(25(26,27)28)12-19(18)31-23/h4-9,12,14,21H,10-11H2,1-3H3,(H,30,31)/t14-,21-/m0/s1
InChIKeyBFKYTHINBUMHDW-QKKBWIMNSA-N
XLogP6.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118128181) is [2-methyl-5-(4-methylphenyl)-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 [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H](C)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is BFKYTHINBUMHDW-QKKBWIMNSA-N. The full InChI is InChI=1S/C25H23F3N4OS/c1-13-4-6-16(7-5-13)22-20(29-15(3)34-22)24(33)32-11-10-14(2)21(32)23-30-18-9-8-17(25(26,27)28)12-19(18)31-23/h4-9,12,14,21H,10-11H2,1-3H3,(H,30,31)/t14-,21-/m0/s1.
What are the key properties of [2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[2-methyl-5-(4-methylphenyl)-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 484.55 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylphenyl)-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 118128181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).