1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone

C17H16F3N3O2 — CID 129486767

IUPAC1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
SMILESO=C(Cc1cncnc1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-2-12(5-13)15-6-14(24)9-23(15)16(25)4-11-7-21-10-22-8-11/h1-3,5,7-8,10,14-15,24H,4,6,9H2/t14-,15+/m1/s1
InChIKeyGGOVCBGDXNPCED-CABCVRRESA-N
MW351.33 g/mol
LogP2.37
Rot. Bonds3

About 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone

1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone (PubChem CID 129486767) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
PubChem CID129486767
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
SMILESO=C(Cc1cncnc1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-2-12(5-13)15-6-14(24)9-23(15)16(25)4-11-7-21-10-22-8-11/h1-3,5,7-8,10,14-15,24H,4,6,9H2/t14-,15+/m1/s1
InChIKeyGGOVCBGDXNPCED-CABCVRRESA-N
XLogP2.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 99819653
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 100659503
1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890
1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084517
1-[2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084516
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 129372817
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100696172
[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100659421
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 100659637
1-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129481351

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone (CID 129486767) is 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone is O=C(Cc1cncnc1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
The InChIKey is GGOVCBGDXNPCED-CABCVRRESA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-2-12(5-13)15-6-14(24)9-23(15)16(25)4-11-7-21-10-22-8-11/h1-3,5,7-8,10,14-15,24H,4,6,9H2/t14-,15+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone?
1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone has a molecular weight of 351.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone is sourced from PubChem (CID 129486767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).