6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

C22H18F6N2O2 — CID 87467163

IUPAC6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3[C@@H]([C@@H](O)C(F)(F)F)CC[C@H]3c3ccccc3)ccc2[nH]1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)15-11-19(31)29-16-7-6-13(10-14(15)16)30-17(12-4-2-1-3-5-12)8-9-18(30)20(32)22(26,27)28/h1-7,10-11,17-18,20,32H,8-9H2,(H,29,31)/t17-,18+,20+/m0/s1
InChIKeyDAAJVBMRFBGZGW-NLWGTHIKSA-N
MW456.39 g/mol
LogP5.18
Rot. Bonds3

About 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 87467163) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID87467163
Molecular FormulaC22H18F6N2O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3[C@@H]([C@@H](O)C(F)(F)F)CC[C@H]3c3ccccc3)ccc2[nH]1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)15-11-19(31)29-16-7-6-13(10-14(15)16)30-17(12-4-2-1-3-5-12)8-9-18(30)20(32)22(26,27)28/h1-7,10-11,17-18,20,32H,8-9H2,(H,29,31)/t17-,18+,20+/m0/s1
InChIKeyDAAJVBMRFBGZGW-NLWGTHIKSA-N
XLogP5.18
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 ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2R,5R)-2-phenyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 87465361
6-[(2S,5R)-2-methyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 87467043
6-[2-methyl-6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 87528638
6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 20587850
6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 174505960
6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 141035214
1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde
CID 22279263
6-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 162602765
6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279088
N-[2-[(2R,5R)-5-methyl-1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidin-2-yl]ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 68942918
2,2,2-trifluoro-N-[[1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidin-2-yl]methyl]acetamide
CID 87289919
6-amino-4-(trifluoromethyl)-1H-quinolin-2-one;ethane
CID 142046924

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 87467163) is 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2cc(N3[C@@H]([C@@H](O)C(F)(F)F)CC[C@H]3c3ccccc3)ccc2[nH]1.
What is the InChIKey of 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is DAAJVBMRFBGZGW-NLWGTHIKSA-N. The full InChI is InChI=1S/C22H18F6N2O2/c23-21(24,25)15-11-19(31)29-16-7-6-13(10-14(15)16)30-17(12-4-2-1-3-5-12)8-9-18(30)20(32)22(26,27)28/h1-7,10-11,17-18,20,32H,8-9H2,(H,29,31)/t17-,18+,20+/m0/s1.
What are the key properties of 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 456.39 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 87467163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).