[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone

C31H25F3N4O — CID 118127411

IUPAC[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone
SMILESC[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(-c2cccnc2)ccc1-c1ccccc1
InChIInChI=1S/C31H25F3N4O/c1-30(29-36-26-13-11-23(31(32,33)34)18-27(26)37-29)14-6-16-38(30)28(39)25-17-21(22-9-5-15-35-19-22)10-12-24(25)20-7-3-2-4-8-20/h2-5,7-13,15,17-19H,6,14,16H2,1H3,(H,36,37)/t30-/m0/s1
InChIKeyMNFSRFCQJOCZES-PMERELPUSA-N
MW526.56 g/mol
LogP7.46
Rot. Bonds4

About [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone

[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone (PubChem CID 118127411) has the molecular formula C31H25F3N4O and a molecular weight of 526.56 g/mol. Its IUPAC name is [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone
PubChem CID118127411
Molecular FormulaC31H25F3N4O
Molecular Weight526.56 g/mol
Exact Mass526.20
IUPAC Name[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone
SMILESC[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(-c2cccnc2)ccc1-c1ccccc1
InChIInChI=1S/C31H25F3N4O/c1-30(29-36-26-13-11-23(31(32,33)34)18-27(26)37-29)14-6-16-38(30)28(39)25-17-21(22-9-5-15-35-19-22)10-12-24(25)20-7-3-2-4-8-20/h2-5,7-13,15,17-19H,6,14,16H2,1H3,(H,36,37)/t30-/m0/s1
InChIKeyMNFSRFCQJOCZES-PMERELPUSA-N
XLogP7.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone?
The IUPAC name of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone (CID 118127411) is [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone is C[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(-c2cccnc2)ccc1-c1ccccc1.
What is the InChIKey of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone?
The InChIKey is MNFSRFCQJOCZES-PMERELPUSA-N. The full InChI is InChI=1S/C31H25F3N4O/c1-30(29-36-26-13-11-23(31(32,33)34)18-27(26)37-29)14-6-16-38(30)28(39)25-17-21(22-9-5-15-35-19-22)10-12-24(25)20-7-3-2-4-8-20/h2-5,7-13,15,17-19H,6,14,16H2,1H3,(H,36,37)/t30-/m0/s1.
What are the key properties of [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone?
[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone has a molecular weight of 526.56 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(2-phenyl-5-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 118127411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).