(5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C24H22F3N5O — CID 118127544

IUPAC(5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C24H22F3N5O/c1-15-5-8-20(32-12-4-10-28-32)17(13-15)21(33)31-11-3-9-23(31,2)22-29-18-7-6-16(24(25,26)27)14-19(18)30-22/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyOCDYQLGNKPKROM-QHCPKHFHSA-N
MW453.47 g/mol
LogP5.23
Rot. Bonds3

About (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

(5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127544) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127544
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C24H22F3N5O/c1-15-5-8-20(32-12-4-10-28-32)17(13-15)21(33)31-11-3-9-23(31,2)22-29-18-7-6-16(24(25,26)27)14-19(18)30-22/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyOCDYQLGNKPKROM-QHCPKHFHSA-N
XLogP5.23
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127544) is (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is OCDYQLGNKPKROM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-15-5-8-20(32-12-4-10-28-32)17(13-15)21(33)31-11-3-9-23(31,2)22-29-18-7-6-16(24(25,26)27)14-19(18)30-22/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
(5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 453.47 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyrazol-1-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).