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

C24H23F3N6O — CID 72695200

IUPAC[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-n2nccn2)cc1C
InChIInChI=1S/C24H23F3N6O/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(24(25,26)27)13-19(18)31-22/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyYRVNCTCKYNIFSU-QHCPKHFHSA-N
MW468.48 g/mol
LogP4.93
Rot. Bonds3

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

[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 72695200) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID72695200
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c(-n2nccn2)cc1C
InChIInChI=1S/C24H23F3N6O/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(24(25,26)27)13-19(18)31-22/h5-6,8-9,11-13H,4,7,10H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyYRVNCTCKYNIFSU-QHCPKHFHSA-N
XLogP4.93
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 72695200) is [4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(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-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is YRVNCTCKYNIFSU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23F3N6O/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(24(25,26)27)13-19(18)31-22/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-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 468.48 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72695200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).