5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)

C114H119F20N21O8 — CID 158226813

IUPAC5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)O)C1.N#Cc1ccc(N2C[C@H](CC(=O)[C@@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](N)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/4C22H22F4N4O.C16H15F3N4.C10H16FNO4/c4*23-21(5-7-28-13-21)19(31)9-14-8-16(22(24,25)26)12-30(11-14)18-4-3-15(10-27)20-17(18)2-1-6-29-20;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-9(2,3)16-8(15)12-5-4-10(11,6-12)7(13)14/h4*1-4,6,14,16,28H,5,7-9,11-13H2;1-5,11-12H,6,8-9,21H2;4-6H2,1-3H3,(H,13,14)/t2*14-,16-,21+;2*14-,16-,21-;11-,12+;/m00000./s1
InChIKeyGDWXOUGSZYTKIY-GAKBPQIUSA-N
MW2291.30 g/mol
LogP19.33
Rot. Bonds18

About 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)

5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile) (PubChem CID 158226813) has the molecular formula C114H119F20N21O8 and a molecular weight of 2291.30 g/mol. Its IUPAC name is 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile).

Molecular Properties

Compound Name5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)
PubChem CID158226813
Molecular FormulaC114H119F20N21O8
Molecular Weight2291.30 g/mol
Exact Mass2289.92
IUPAC Name5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)O)C1.N#Cc1ccc(N2C[C@H](CC(=O)[C@@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](N)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/4C22H22F4N4O.C16H15F3N4.C10H16FNO4/c4*23-21(5-7-28-13-21)19(31)9-14-8-16(22(24,25)26)12-30(11-14)18-4-3-15(10-27)20-17(18)2-1-6-29-20;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-9(2,3)16-8(15)12-5-4-10(11,6-12)7(13)14/h4*1-4,6,14,16,28H,5,7-9,11-13H2;1-5,11-12H,6,8-9,21H2;4-6H2,1-3H3,(H,13,14)/t2*14-,16-,21+;2*14-,16-,21-;11-,12+;/m00000./s1
InChIKeyGDWXOUGSZYTKIY-GAKBPQIUSA-N
XLogP19.33
TPSA408.86 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002291.30
LogP ≤ 519.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)?
The IUPAC name of 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile) (CID 158226813) is 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile).
What is the SMILES notation for 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)?
The canonical SMILES for 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile) is CC(C)(C)OC(=O)N1CCC(F)(C(=O)O)C1.N#Cc1ccc(N2C[C@H](CC(=O)[C@@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](CC(=O)[C@]3(F)CCNC3)C[C@H](C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2C[C@H](N)C[C@H](C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)?
The InChIKey is GDWXOUGSZYTKIY-GAKBPQIUSA-N. The full InChI is InChI=1S/4C22H22F4N4O.C16H15F3N4.C10H16FNO4/c4*23-21(5-7-28-13-21)19(31)9-14-8-16(22(24,25)26)12-30(11-14)18-4-3-15(10-27)20-17(18)2-1-6-29-20;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-9(2,3)16-8(15)12-5-4-10(11,6-12)7(13)14/h4*1-4,6,14,16,28H,5,7-9,11-13H2;1-5,11-12H,6,8-9,21H2;4-6H2,1-3H3,(H,13,14)/t2*14-,16-,21+;2*14-,16-,21-;11-,12+;/m00000./s1.
What are the key properties of 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile)?
5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile) has a molecular weight of 2291.30 g/mol, XLogP of 19.33, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;bis(5-[(3S,5S)-3-[2-[(3R)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile);bis(5-[(3S,5S)-3-[2-[(3S)-3-fluoropyrrolidin-3-yl]-2-oxoethyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile) is sourced from PubChem (CID 158226813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).