(3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine

C23H21F3N2 — CID 162398607

IUPAC(3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@@]1(Cc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)c2ncccc21
InChIInChI=1S/C23H21F3N2/c1-22(14-18-9-5-10-19(13-18)23(24,25)26)16-28(15-17-7-3-2-4-8-17)21-20(22)11-6-12-27-21/h2-13H,14-16H2,1H3/t22-/m1/s1
InChIKeyQXOROPHLCQIGLP-JOCHJYFZSA-N
MW382.43 g/mol
LogP5.62
Rot. Bonds4

About (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine

(3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine (PubChem CID 162398607) has the molecular formula C23H21F3N2 and a molecular weight of 382.43 g/mol. Its IUPAC name is (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine
PubChem CID162398607
Molecular FormulaC23H21F3N2
Molecular Weight382.43 g/mol
Exact Mass382.17
IUPAC Name(3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@@]1(Cc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)c2ncccc21
InChIInChI=1S/C23H21F3N2/c1-22(14-18-9-5-10-19(13-18)23(24,25)26)16-28(15-17-7-3-2-4-8-17)21-20(22)11-6-12-27-21/h2-13H,14-16H2,1H3/t22-/m1/s1
InChIKeyQXOROPHLCQIGLP-JOCHJYFZSA-N
XLogP5.62
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-(trifluoromethyl)benzene
CID 66034453
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058938
2-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 63811781
1-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 60861273
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
2,2-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 79834786

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine?
The IUPAC name of (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine (CID 162398607) is (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine is C[C@@]1(Cc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)c2ncccc21.
What is the InChIKey of (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine?
The InChIKey is QXOROPHLCQIGLP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21F3N2/c1-22(14-18-9-5-10-19(13-18)23(24,25)26)16-28(15-17-7-3-2-4-8-17)21-20(22)11-6-12-27-21/h2-13H,14-16H2,1H3/t22-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine?
(3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine has a molecular weight of 382.43 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162398607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).