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

C25H22F3N5O2 — CID 118127987

IUPAC(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C25H22F3N5O2/c1-15-5-7-17(21-29-10-4-11-30-21)18(13-15)22(34)33-12-3-9-24(33,2)23-31-19-8-6-16(14-20(19)32-23)35-25(26,27)28/h4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyOISXHCHFJPIZQE-DEOSSOPVSA-N
MW481.48 g/mol
LogP5.38
Rot. Bonds4

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

(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127987) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127987
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C25H22F3N5O2/c1-15-5-7-17(21-29-10-4-11-30-21)18(13-15)22(34)33-12-3-9-24(33,2)23-31-19-8-6-16(14-20(19)32-23)35-25(26,27)28/h4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyOISXHCHFJPIZQE-DEOSSOPVSA-N
XLogP5.38
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127987) is (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is OISXHCHFJPIZQE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-15-5-7-17(21-29-10-4-11-30-21)18(13-15)22(34)33-12-3-9-24(33,2)23-31-19-8-6-16(14-20(19)32-23)35-25(26,27)28/h4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 481.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).