6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile

C17H13F3N2O2 — CID 90186935

IUPAC6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESN#Cc1cccc2cc(N3C(=O)CCC3[C@H](O)C(F)(F)F)ccc12
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)16(24)14-6-7-15(23)22(14)12-4-5-13-10(8-12)2-1-3-11(13)9-21/h1-5,8,14,16,24H,6-7H2/t14?,16-/m0/s1
InChIKeyUUVAAFKBZIBMLK-WMCAAGNKSA-N
MW334.30 g/mol
LogP3.13
Rot. Bonds2

About 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile

6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile (PubChem CID 90186935) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile
PubChem CID90186935
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESN#Cc1cccc2cc(N3C(=O)CCC3[C@H](O)C(F)(F)F)ccc12
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)16(24)14-6-7-15(23)22(14)12-4-5-13-10(8-12)2-1-3-11(13)9-21/h1-5,8,14,16,24H,6-7H2/t14?,16-/m0/s1
InChIKeyUUVAAFKBZIBMLK-WMCAAGNKSA-N
XLogP3.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile (CID 90186935) is 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile is N#Cc1cccc2cc(N3C(=O)CCC3[C@H](O)C(F)(F)F)ccc12.
What is the InChIKey of 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is UUVAAFKBZIBMLK-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c18-17(19,20)16(24)14-6-7-15(23)22(14)12-4-5-13-10(8-12)2-1-3-11(13)9-21/h1-5,8,14,16,24H,6-7H2/t14?,16-/m0/s1.
What are the key properties of 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile?
6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 334.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90186935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).