[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone

C17H16F3N3O2 — CID 167881388

IUPAC[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)N2CC(O)CC2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O2/c1-10-5-6-21-15(22-10)16(25)23-9-13(24)8-14(23)11-3-2-4-12(7-11)17(18,19)20/h2-7,13-14,24H,8-9H2,1H3
InChIKeyDFHCHMKFBNGHFZ-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.75
Rot. Bonds2

About [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone

[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone (PubChem CID 167881388) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
PubChem CID167881388
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
SMILESCc1ccnc(C(=O)N2CC(O)CC2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O2/c1-10-5-6-21-15(22-10)16(25)23-9-13(24)8-14(23)11-3-2-4-12(7-11)17(18,19)20/h2-7,13-14,24H,8-9H2,1H3
InChIKeyDFHCHMKFBNGHFZ-UHFFFAOYSA-N
XLogP2.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100659421
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 100659503
(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]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 100663465
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129372801
(3-aminopyrazin-2-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99602626
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
(1,3-dimethylpyrrol-2-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129400519
[(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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
The IUPAC name of [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone (CID 167881388) is [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone.
What is the SMILES notation for [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
The canonical SMILES for [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone is Cc1ccnc(C(=O)N2CC(O)CC2c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
The InChIKey is DFHCHMKFBNGHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-10-5-6-21-15(22-10)16(25)23-9-13(24)8-14(23)11-3-2-4-12(7-11)17(18,19)20/h2-7,13-14,24H,8-9H2,1H3.
What are the key properties of [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone?
[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone has a molecular weight of 351.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone is sourced from PubChem (CID 167881388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).