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

C16H14F6N2O3 — CID 174505960

IUPAC6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CC(O)C[C@@H]3[C@@H](O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C16H14F6N2O3/c17-15(18,19)10-5-13(26)23-11-2-1-7(3-9(10)11)24-6-8(25)4-12(24)14(27)16(20,21)22/h1-3,5,8,12,14,25,27H,4,6H2,(H,23,26)/t8?,12-,14-/m1/s1
InChIKeyBREUUIKXOUETRG-HZYOEUDRSA-N
MW396.29 g/mol
LogP2.41
Rot. Bonds2

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

6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 174505960) has the molecular formula C16H14F6N2O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID174505960
Molecular FormulaC16H14F6N2O3
Molecular Weight396.29 g/mol
Exact Mass396.09
IUPAC Name6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CC(O)C[C@@H]3[C@@H](O)C(F)(F)F)ccc2[nH]1
InChIInChI=1S/C16H14F6N2O3/c17-15(18,19)10-5-13(26)23-11-2-1-7(3-9(10)11)24-6-8(25)4-12(24)14(27)16(20,21)22/h1-3,5,8,12,14,25,27H,4,6H2,(H,23,26)/t8?,12-,14-/m1/s1
InChIKeyBREUUIKXOUETRG-HZYOEUDRSA-N
XLogP2.41
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 20587850
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-[(2S,5R)-2-phenyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 87467163
6-[(2R,5R)-2-phenyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 87465361
1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]pyrrolidine-2-carbaldehyde
CID 22279263
6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279088
6-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 162602765
2,2,2-trifluoro-N-[[1-[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]piperidin-2-yl]methyl]acetamide
CID 87289919
6-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 141035214
6-amino-4-(trifluoromethyl)-1H-quinolin-2-one;ethane
CID 142046924
6-(4-tert-butylphenyl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279021

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 174505960) is 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2cc(N3CC(O)C[C@@H]3[C@@H](O)C(F)(F)F)ccc2[nH]1.
What is the InChIKey of 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is BREUUIKXOUETRG-HZYOEUDRSA-N. The full InChI is InChI=1S/C16H14F6N2O3/c17-15(18,19)10-5-13(26)23-11-2-1-7(3-9(10)11)24-6-8(25)4-12(24)14(27)16(20,21)22/h1-3,5,8,12,14,25,27H,4,6H2,(H,23,26)/t8?,12-,14-/m1/s1.
What are the key properties of 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 396.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-hydroxy-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 174505960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).