[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C18H23F3N2O2 — CID 129372817

IUPAC[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O2/c1-22-7-5-12(6-8-22)17(25)23-11-15(24)10-16(23)13-3-2-4-14(9-13)18(19,20)21/h2-4,9,12,15-16,24H,5-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyPPVNYQSKMLBCOJ-CVEARBPZSA-N
MW356.39 g/mol
LogP2.68
Rot. Bonds2

About [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 129372817) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID129372817
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O2/c1-22-7-5-12(6-8-22)17(25)23-11-15(24)10-16(23)13-3-2-4-14(9-13)18(19,20)21/h2-4,9,12,15-16,24H,5-8,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyPPVNYQSKMLBCOJ-CVEARBPZSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 129479891
(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129397989
(1,5-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129397988
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100696172
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 100659637
(2R,4R)-4-hydroxy-N-methyl-N-propan-2-yl-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 124622520
(1,3-dimethylpyrrol-2-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129400519
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
1-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 99819653
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 100659503
(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 129372817) is [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is PPVNYQSKMLBCOJ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-22-7-5-12(6-8-22)17(25)23-11-15(24)10-16(23)13-3-2-4-14(9-13)18(19,20)21/h2-4,9,12,15-16,24H,5-8,10-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 356.39 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 129372817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).