[(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

C18H25F3N2O — CID 91921210

IUPAC[(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@H]1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N2O/c19-18(20,21)16-3-1-2-13(8-16)11-23-6-4-14(5-7-23)17-10-22-9-15(17)12-24/h1-3,8,14-15,17,22,24H,4-7,9-12H2/t15-,17-/m0/s1
InChIKeyFQRDNTTXSJAEKF-RDJZCZTQSA-N
MW342.40 g/mol
LogP2.75
Rot. Bonds4

About [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol

[(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 91921210) has the molecular formula C18H25F3N2O and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID91921210
Molecular FormulaC18H25F3N2O
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name[(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CNC[C@H]1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N2O/c19-18(20,21)16-3-1-2-13(8-16)11-23-6-4-14(5-7-23)17-10-22-9-15(17)12-24/h1-3,8,14-15,17,22,24H,4-7,9-12H2/t15-,17-/m0/s1
InChIKeyFQRDNTTXSJAEKF-RDJZCZTQSA-N
XLogP2.75
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-{1-(3-Methylbutyl)-4-[3-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol
CID 16191225
1-[4-[[[3-(Trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53555332
[(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(3-vinylbenzyl)pyrrolidin-3-yl]methanol
CID 70745806
{(3S,4S)-4-[1-(3-bromo-4-fluorobenzyl)-4-piperidyl]tetrahydro-1H-pyrrol-3-yl}methanol
CID 91910128
[(3S,4S)-4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
CID 91921213
4-(Methoxymethyl)-2-[3-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]decane
CID 91922012
rac-[(3R,4R)-4-(aminomethyl)-1-benzylpyrrolidin-3-yl]methanol
CID 59026195
[1-(4-Fluoro-3-methylbenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91782351
[(3S,4S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
CID 91910132
[2-(3,4-Difluorobenzyl)-2,8-diazaspiro[4.5]dec-4-yl]methyl methyl ether
CID 91910488
(4-{1-[(3-Fluorophenyl)methyl]piperidin-4-YL}pyrrolidin-3-YL)methanol
CID 91921207
{(3S,4S)-4-[1-(3,4-difluorobenzyl)-4-piperidyl]tetrahydro-1H-pyrrol-3-yl}methanol
CID 91921211

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol (CID 91921210) is [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is OC[C@@H]1CNC[C@H]1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is FQRDNTTXSJAEKF-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H25F3N2O/c19-18(20,21)16-3-1-2-13(8-16)11-23-6-4-14(5-7-23)17-10-22-9-15(17)12-24/h1-3,8,14-15,17,22,24H,4-7,9-12H2/t15-,17-/m0/s1.
What are the key properties of [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 342.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 91921210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).