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

C24H23F3N6O2 — CID 118127051

IUPAC[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-n2nccn2)cc1C
InChIInChI=1S/C24H23F3N6O2/c1-14-11-17(20(12-15(14)2)33-28-8-9-29-33)21(34)32-10-4-7-23(32,3)22-30-18-6-5-16(13-19(18)31-22)35-24(25,26)27/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyLBJZNSFFKPMUSD-QHCPKHFHSA-N
MW484.48 g/mol
LogP4.81
Rot. Bonds4

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

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127051) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127051
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-n2nccn2)cc1C
InChIInChI=1S/C24H23F3N6O2/c1-14-11-17(20(12-15(14)2)33-28-8-9-29-33)21(34)32-10-4-7-23(32,3)22-30-18-6-5-16(13-19(18)31-22)35-24(25,26)27/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyLBJZNSFFKPMUSD-QHCPKHFHSA-N
XLogP4.81
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127051) is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-n2nccn2)cc1C.
What is the InChIKey of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is LBJZNSFFKPMUSD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-14-11-17(20(12-15(14)2)33-28-8-9-29-33)21(34)32-10-4-7-23(32,3)22-30-18-6-5-16(13-19(18)31-22)35-24(25,26)27/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31)/t23-/m0/s1.
What are the key properties of [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 484.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).