[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C16H16F3N3O2 — CID 100619384

IUPAC[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H16F3N3O2/c1-9-6-13(21-20-9)15(24)22-8-10(23)7-14(22)11-4-2-3-5-12(11)16(17,18)19/h2-6,10,14,23H,7-8H2,1H3,(H,20,21)/t10-,14+/m0/s1
InChIKeyQEFIUJDMXDQDSP-IINYFYTJSA-N
MW339.32 g/mol
LogP2.69
Rot. Bonds2

About [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 100619384) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID100619384
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H16F3N3O2/c1-9-6-13(21-20-9)15(24)22-8-10(23)7-14(22)11-4-2-3-5-12(11)16(17,18)19/h2-6,10,14,23H,7-8H2,1H3,(H,20,21)/t10-,14+/m0/s1
InChIKeyQEFIUJDMXDQDSP-IINYFYTJSA-N
XLogP2.69
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 129479978
[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 128989882
[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738822
[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129480321
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738824
(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129480024
(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 100618388
[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 128963952
(5-fluoro-3-pyridinyl)-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129479989
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 125140177
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 100620379
4-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129480013

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 100619384) is [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)n[nH]1.
What is the InChIKey of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is QEFIUJDMXDQDSP-IINYFYTJSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-9-6-13(21-20-9)15(24)22-8-10(23)7-14(22)11-4-2-3-5-12(11)16(17,18)19/h2-6,10,14,23H,7-8H2,1H3,(H,20,21)/t10-,14+/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 339.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 100619384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).