(4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C26H23F3N4O2 — CID 118127337

IUPAC(4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2cccnc2)c1
InChIInChI=1S/C26H23F3N4O2/c1-16-6-8-19(20(13-16)17-5-3-11-30-15-17)23(34)33-12-4-10-25(33,2)24-31-21-9-7-18(14-22(21)32-24)35-26(27,28)29/h3,5-9,11,13-15H,4,10,12H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyIATWIZWLWPXEJY-VWLOTQADSA-N
MW480.49 g/mol
LogP5.98
Rot. Bonds4

About (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

(4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127337) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127337
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name(4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2cccnc2)c1
InChIInChI=1S/C26H23F3N4O2/c1-16-6-8-19(20(13-16)17-5-3-11-30-15-17)23(34)33-12-4-10-25(33,2)24-31-21-9-7-18(14-22(21)32-24)35-26(27,28)29/h3,5-9,11,13-15H,4,10,12H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyIATWIZWLWPXEJY-VWLOTQADSA-N
XLogP5.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127337) is (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2cccnc2)c1.
What is the InChIKey of (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is IATWIZWLWPXEJY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-16-6-8-19(20(13-16)17-5-3-11-30-15-17)23(34)33-12-4-10-25(33,2)24-31-21-9-7-18(14-22(21)32-24)35-26(27,28)29/h3,5-9,11,13-15H,4,10,12H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
(4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 480.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-pyridin-3-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).