[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol

C25H24F6NO+ — CID 162537116

IUPAC[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H24F6NO/c26-24(27,28)21-11-18(12-22(13-21)25(29,30)31)15-32(9-3-6-23(32)16-33)14-17-7-8-19-4-1-2-5-20(19)10-17/h1-2,4-5,7-8,10-13,23,33H,3,6,9,14-16H2/q+1/t23-,32?/m0/s1
InChIKeyFWKOFSGHBGQYMN-SZGIACGNSA-N
MW468.46 g/mol
LogP6.55
Rot. Bonds5

About [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol

[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol (PubChem CID 162537116) has the molecular formula C25H24F6NO+ and a molecular weight of 468.46 g/mol. Its IUPAC name is [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol
PubChem CID162537116
Molecular FormulaC25H24F6NO+
Molecular Weight468.46 g/mol
Exact Mass468.18
IUPAC Name[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol
SMILESOC[C@@H]1CCC[N+]1(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H24F6NO/c26-24(27,28)21-11-18(12-22(13-21)25(29,30)31)15-32(9-3-6-23(32)16-33)14-17-7-8-19-4-1-2-5-20(19)10-17/h1-2,4-5,7-8,10-13,23,33H,3,6,9,14-16H2/q+1/t23-,32?/m0/s1
InChIKeyFWKOFSGHBGQYMN-SZGIACGNSA-N
XLogP6.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 56.55
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

(S)-4-(6-(2-(2-(hydroxymethyl)pyrrolidin-1-yl)ethyl)naphthalen-2-yl)benzonitrile
CID 10066872
(R)-4-(6-(2-(2-(hydroxymethyl)pyrrolidin-1-yl)ethyl)naphthalen-2-yl)benzonitrile
CID 10360920
(R)-1-((R)-1-(3-fluorobenzyl)pyrrolidin-2-yl)-2-(2-methyl-1-(naphthalen-2-yl)propan-2-ylamino)ethanol
CID 44405848
(R)-1-((R)-1-(2,3-difluorobenzyl)pyrrolidin-2-yl)-2-(2-methyl-1-(naphthalen-2-yl)propan-2-ylamino)ethanol
CID 44405855
(2R,3R,4S)-2-(hydroxymethyl)-1-(naphthalen-2-ylmethyl)pyrrolidine-3,4-diol
CID 22852322
[(2S)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 138632475
(1-{[2-(Trifluoromethyl)phenyl]methyl}pyrrolidin-2-yl)methanol
CID 2845337
(2R)-2-(anthracen-9-ylmethylamino)butan-1-ol
CID 57328256
[(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 162663604
[(2R)-1-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 162663938
[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 24777092
1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 138968144

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol (CID 162537116) is [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol is OC[C@@H]1CCC[N+]1(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccc2ccccc2c1.
What is the InChIKey of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol?
The InChIKey is FWKOFSGHBGQYMN-SZGIACGNSA-N. The full InChI is InChI=1S/C25H24F6NO/c26-24(27,28)21-11-18(12-22(13-21)25(29,30)31)15-32(9-3-6-23(32)16-33)14-17-7-8-19-4-1-2-5-20(19)10-17/h1-2,4-5,7-8,10-13,23,33H,3,6,9,14-16H2/q+1/t23-,32?/m0/s1.
What are the key properties of [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol?
[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol has a molecular weight of 468.46 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(naphthalen-2-ylmethyl)pyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 162537116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).