3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile

C22H20F3N3O4 — CID 118904895

IUPAC3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(F)c1N1CC[C@@](O)(COc2ccc(F)c3c2CCC(=O)N3)[C@H](O)C1
InChIInChI=1S/C22H20F3N3O4/c23-13-7-12(9-26)21(16(25)8-13)28-6-5-22(31,18(29)10-28)11-32-17-3-2-15(24)20-14(17)1-4-19(30)27-20/h2-3,7-8,18,29,31H,1,4-6,10-11H2,(H,27,30)/t18-,22-/m1/s1
InChIKeyFQUVVDUGVOGBFC-XMSQKQJNSA-N
MW447.41 g/mol
LogP2.24
Rot. Bonds4

About 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile

3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile (PubChem CID 118904895) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile
PubChem CID118904895
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(F)c1N1CC[C@@](O)(COc2ccc(F)c3c2CCC(=O)N3)[C@H](O)C1
InChIInChI=1S/C22H20F3N3O4/c23-13-7-12(9-26)21(16(25)8-13)28-6-5-22(31,18(29)10-28)11-32-17-3-2-15(24)20-14(17)1-4-19(30)27-20/h2-3,7-8,18,29,31H,1,4-6,10-11H2,(H,27,30)/t18-,22-/m1/s1
InChIKeyFQUVVDUGVOGBFC-XMSQKQJNSA-N
XLogP2.24
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile with MolForge

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Related Compounds

5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904965
8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904960
5-[[(3R,4R)-1-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904261
8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904412
5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 175894878
5-[[1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904827
5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904023
5-[[(3R,4R)-1-(2-cyclopropylacetyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 175894702
tert-butyl (3S,4S)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate
CID 138677562
5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904089
1-(3,5-dichloro-2-pyridinyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-4-hydroxypiperidine-3-carbonitrile
CID 118904345

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile (CID 118904895) is 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile is N#Cc1cc(F)cc(F)c1N1CC[C@@](O)(COc2ccc(F)c3c2CCC(=O)N3)[C@H](O)C1.
What is the InChIKey of 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile?
The InChIKey is FQUVVDUGVOGBFC-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-13-7-12(9-26)21(16(25)8-13)28-6-5-22(31,18(29)10-28)11-32-17-3-2-15(24)20-14(17)1-4-19(30)27-20/h2-3,7-8,18,29,31H,1,4-6,10-11H2,(H,27,30)/t18-,22-/m1/s1.
What are the key properties of 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile?
3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile has a molecular weight of 447.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile is sourced from PubChem (CID 118904895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).