6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

C17H16F6N2O2 — CID 20587850

IUPAC6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CCCC[C@@H]3[C@@H](O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C17H16F6N2O2/c18-16(19,20)11-8-14(26)24-12-5-4-9(7-10(11)12)25-6-2-1-3-13(25)15(27)17(21,22)23/h4-5,7-8,13,15,27H,1-3,6H2,(H,24,26)/t13-,15-/m1/s1
InChIKeyVJGLTEIVBPGUHH-UKRRQHHQSA-N
MW394.32 g/mol
LogP3.83
Rot. Bonds2

About 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 20587850) has the molecular formula C17H16F6N2O2 and a molecular weight of 394.32 g/mol. Its IUPAC name is 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID20587850
Molecular FormulaC17H16F6N2O2
Molecular Weight394.32 g/mol
Exact Mass394.11
IUPAC Name6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CCCC[C@@H]3[C@@H](O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C17H16F6N2O2/c18-16(19,20)11-8-14(26)24-12-5-4-9(7-10(11)12)25-6-2-1-3-13(25)15(27)17(21,22)23/h4-5,7-8,13,15,27H,1-3,6H2,(H,24,26)/t13-,15-/m1/s1
InChIKeyVJGLTEIVBPGUHH-UKRRQHHQSA-N
XLogP3.83
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 20587850) is 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2cc(N3CCCC[C@@H]3[C@@H](O)C(F)(F)F)ccc2[nH]1.
What is the InChIKey of 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is VJGLTEIVBPGUHH-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H16F6N2O2/c18-16(19,20)11-8-14(26)24-12-5-4-9(7-10(11)12)25-6-2-1-3-13(25)15(27)17(21,22)23/h4-5,7-8,13,15,27H,1-3,6H2,(H,24,26)/t13-,15-/m1/s1.
What are the key properties of 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 394.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 20587850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).