[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C18H17F3N2O2 — CID 110203384

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H17F3N2O2/c19-18(20,21)15-6-2-1-5-13(15)17(25)23-9-12(11-24)14(10-23)16-7-3-4-8-22-16/h1-8,12,14,24H,9-11H2/t12-,14+/m0/s1
InChIKeyGHVXKDHCQUOVJF-GXTWGEPZSA-N
MW350.34 g/mol
LogP2.95
Rot. Bonds3

About [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 110203384) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID110203384
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C18H17F3N2O2/c19-18(20,21)15-6-2-1-5-13(15)17(25)23-9-12(11-24)14(10-23)16-7-3-4-8-22-16/h1-8,12,14,24H,9-11H2/t12-,14+/m0/s1
InChIKeyGHVXKDHCQUOVJF-GXTWGEPZSA-N
XLogP2.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(hydroxymethyl)-1-methyl-5-oxopyrrolidin-3-yl]-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 57403248
Pimetremide
CID 3047846
N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 44571492
N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 44571529
[4-(Hydroxymethyl)piperidin-1-yl]-(1-methyl-4-naphthalen-1-ylpyrrol-2-yl)methanone
CID 137639630
2-[2-(5-Ethylpyridin-2-yl)ethyl]-1h-isoindole-1,3(2h)-dione
CID 229284
2-Ethyl-4-({3-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)pyridine
CID 117857935
US10239838, Example 54
CID 121413994
US10239838, Example 63
CID 121427875
Racemic-(4-(4-(aminomethyl)pyridin-2-yl)phenyl)(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)methanone hydrochloride
CID 122516160
Racemic-(3-(4-(aminomethyl)pyridin-2-yl)phenyl)(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)methanone hydrochloride
CID 122516178
2-(3-Fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 110202848

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 110203384) is [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is GHVXKDHCQUOVJF-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c19-18(20,21)15-6-2-1-5-13(15)17(25)23-9-12(11-24)14(10-23)16-7-3-4-8-22-16/h1-8,12,14,24H,9-11H2/t12-,14+/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 350.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 110203384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).