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

C22H18F6N2O2 — CID 91196273

IUPAC6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CCC[C@@H]3c3ccccc3[C@@H](O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)16-11-19(31)29-17-8-7-12(10-15(16)17)30-9-3-6-18(30)13-4-1-2-5-14(13)20(32)22(26,27)28/h1-2,4-5,7-8,10-11,18,20,32H,3,6,9H2,(H,29,31)/t18-,20-/m1/s1
InChIKeyWACDFKDFQAKMNU-UYAOXDASSA-N
MW456.39 g/mol
LogP5.48
Rot. Bonds3

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

6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 91196273) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID91196273
Molecular FormulaC22H18F6N2O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CCC[C@@H]3c3ccccc3[C@@H](O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)16-11-19(31)29-17-8-7-12(10-15(16)17)30-9-3-6-18(30)13-4-1-2-5-14(13)20(32)22(26,27)28/h1-2,4-5,7-8,10-11,18,20,32H,3,6,9H2,(H,29,31)/t18-,20-/m1/s1
InChIKeyWACDFKDFQAKMNU-UYAOXDASSA-N
XLogP5.48
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Lgd-2941
CID 16750192
6-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 23631259
6-[Bis(2,2,2-trifluoroethyl)amino]-4-hydroxy-1,2-dihydroquinolin-2-one
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CID 71811962
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6-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 11668346
6-[2-(2-hydroxyethyl)-5-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 11522947
6-[2-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
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6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 20587850
6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 20587851
6-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 20587852
6-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 20587853

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 91196273) is 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2cc(N3CCC[C@@H]3c3ccccc3[C@@H](O)C(F)(F)F)ccc2[nH]1.
What is the InChIKey of 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is WACDFKDFQAKMNU-UYAOXDASSA-N. The full InChI is InChI=1S/C22H18F6N2O2/c23-21(24,25)16-11-19(31)29-17-8-7-12(10-15(16)17)30-9-3-6-18(30)13-4-1-2-5-14(13)20(32)22(26,27)28/h1-2,4-5,7-8,10-11,18,20,32H,3,6,9H2,(H,29,31)/t18-,20-/m1/s1.
What are the key properties of 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 456.39 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 91196273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).