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

C16H15F3N2O2 — CID 97159269

IUPAC[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)11-5-3-10(4-6-11)14-8-12(22)9-21(14)15(23)13-2-1-7-20-13/h1-7,12,14,20,22H,8-9H2/t12-,14-/m0/s1
InChIKeyZZAKPEYIRCDFTP-JSGCOSHPSA-N
MW324.30 g/mol
LogP2.98
Rot. Bonds2

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

[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97159269) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97159269
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)11-5-3-10(4-6-11)14-8-12(22)9-21(14)15(23)13-2-1-7-20-13/h1-7,12,14,20,22H,8-9H2/t12-,14-/m0/s1
InChIKeyZZAKPEYIRCDFTP-JSGCOSHPSA-N
XLogP2.98
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97159269) is [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1C[C@@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is ZZAKPEYIRCDFTP-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)11-5-3-10(4-6-11)14-8-12(22)9-21(14)15(23)13-2-1-7-20-13/h1-7,12,14,20,22H,8-9H2/t12-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 324.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97159269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).