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

C16H16F3N3O2 — CID 129480051

IUPAC[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C16H16F3N3O2/c1-21-8-10(7-20-21)15(24)22-9-11(23)6-14(22)12-4-2-3-5-13(12)16(17,18)19/h2-5,7-8,11,14,23H,6,9H2,1H3/t11-,14+/m0/s1
InChIKeyQRSJDWCIUURLQG-SMDDNHRTSA-N
MW339.32 g/mol
LogP2.39
Rot. Bonds2

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

[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 129480051) 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]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID129480051
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C16H16F3N3O2/c1-21-8-10(7-20-21)15(24)22-9-11(23)6-14(22)12-4-2-3-5-13(12)16(17,18)19/h2-5,7-8,11,14,23H,6,9H2,1H3/t11-,14+/m0/s1
InChIKeyQRSJDWCIUURLQG-SMDDNHRTSA-N
XLogP2.39
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 129480051) is [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)cn1.
What is the InChIKey of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is QRSJDWCIUURLQG-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-21-8-10(7-20-21)15(24)22-9-11(23)6-14(22)12-4-2-3-5-13(12)16(17,18)19/h2-5,7-8,11,14,23H,6,9H2,1H3/t11-,14+/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 339.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 129480051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).