[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol

C24H25F3NO+ — CID 162537096

IUPAC[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(Cc1ccc(C(F)(F)F)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C24H25F3NO/c25-24(26,27)21-12-10-18(11-13-21)15-28(14-4-8-22(28)17-29)16-20-7-3-6-19-5-1-2-9-23(19)20/h1-3,5-7,9-13,22,29H,4,8,14-17H2/q+1/t22-,28?/m0/s1
InChIKeyGUFUIACJKMIPSD-XYXHBKGXSA-N
MW400.46 g/mol
LogP5.53
Rot. Bonds5

About [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol

[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol (PubChem CID 162537096) has the molecular formula C24H25F3NO+ and a molecular weight of 400.46 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
PubChem CID162537096
Molecular FormulaC24H25F3NO+
Molecular Weight400.46 g/mol
Exact Mass400.19
IUPAC Name[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(Cc1ccc(C(F)(F)F)cc1)Cc1cccc2ccccc12
InChIInChI=1S/C24H25F3NO/c25-24(26,27)21-12-10-18(11-13-21)15-28(14-4-8-22(28)17-29)16-20-7-3-6-19-5-1-2-9-23(19)20/h1-3,5-7,9-13,22,29H,4,8,14-17H2/q+1/t22-,28?/m0/s1
InChIKeyGUFUIACJKMIPSD-XYXHBKGXSA-N
XLogP5.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
CID 162537106
[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol
CID 162537116
[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methanol
CID 162537100
1-(naphthalen-1-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium
CID 7026401
(S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 101189315
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
(S)-[(1S,2R,4S,5S)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 124909600
2-naphthalen-1-yl-1-[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]ethanone
CID 59209364
2-[cyclobutyl(naphthalen-1-ylmethyl)amino]ethanol
CID 102677069
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 62607269
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol (CID 162537096) is [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol is OC[C@@H]1CCC[N+]1(Cc1ccc(C(F)(F)F)cc1)Cc1cccc2ccccc12.
What is the InChIKey of [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
The InChIKey is GUFUIACJKMIPSD-XYXHBKGXSA-N. The full InChI is InChI=1S/C24H25F3NO/c25-24(26,27)21-12-10-18(11-13-21)15-28(14-4-8-22(28)17-29)16-20-7-3-6-19-5-1-2-9-23(19)20/h1-3,5-7,9-13,22,29H,4,8,14-17H2/q+1/t22-,28?/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol?
[(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol has a molecular weight of 400.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-1-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 162537096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).