[5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C28H23F6N3O2 — CID 118127274

IUPAC[5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C28H23F6N3O2/c1-16-4-10-20(17-5-8-19(9-6-17)39-28(32,33)34)21(14-16)24(38)37-13-3-12-26(37,2)25-35-22-11-7-18(27(29,30)31)15-23(22)36-25/h4-11,14-15H,3,12-13H2,1-2H3,(H,35,36)/t26-/m0/s1
InChIKeyCEJMLLAXAQFXTF-SANMLTNESA-N
MW547.50 g/mol
LogP7.61
Rot. Bonds4

About [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127274) has the molecular formula C28H23F6N3O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127274
Molecular FormulaC28H23F6N3O2
Molecular Weight547.50 g/mol
Exact Mass547.17
IUPAC Name[5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C28H23F6N3O2/c1-16-4-10-20(17-5-8-19(9-6-17)39-28(32,33)34)21(14-16)24(38)37-13-3-12-26(37,2)25-35-22-11-7-18(27(29,30)31)15-23(22)36-25/h4-11,14-15H,3,12-13H2,1-2H3,(H,35,36)/t26-/m0/s1
InChIKeyCEJMLLAXAQFXTF-SANMLTNESA-N
XLogP7.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127274) is [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is CEJMLLAXAQFXTF-SANMLTNESA-N. The full InChI is InChI=1S/C28H23F6N3O2/c1-16-4-10-20(17-5-8-19(9-6-17)39-28(32,33)34)21(14-16)24(38)37-13-3-12-26(37,2)25-35-22-11-7-18(27(29,30)31)15-23(22)36-25/h4-11,14-15H,3,12-13H2,1-2H3,(H,35,36)/t26-/m0/s1.
What are the key properties of [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 547.50 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[4-(trifluoromethoxy)phenyl]phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).