bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine

C59H70F12N10O4 — CID 159494509

IUPACbis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine
SMILESCC(N)C(=O)O.C[C@@H]1C[C@H](N)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C20H22F5N3O.C16H19F2N3.C3H7NO2/c2*1-11-7-12(8-16(29)18(26)20(23,24)25)10-28(9-11)15-5-4-14(19(21)22)17-13(15)3-2-6-27-17;1-10-7-11(19)9-21(8-10)14-5-4-13(16(17)18)15-12(14)3-2-6-20-15;1-2(4)3(5)6/h2*2-6,11-12,18-19H,7-10,26H2,1H3;2-6,10-11,16H,7-9,19H2,1H3;2H,4H2,1H3,(H,5,6)/t2*11-,12-,18?;10-,11+;/m001./s1
InChIKeyLYPPKTUXBIJFMV-IHTNFTEGSA-N
MW1211.25 g/mol
LogP11.73
Rot. Bonds13

About bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine

bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine (PubChem CID 159494509) has the molecular formula C59H70F12N10O4 and a molecular weight of 1211.25 g/mol. Its IUPAC name is bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine.

Molecular Properties

Compound Namebis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine
PubChem CID159494509
Molecular FormulaC59H70F12N10O4
Molecular Weight1211.25 g/mol
Exact Mass1210.54
IUPAC Namebis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine
SMILESCC(N)C(=O)O.C[C@@H]1C[C@H](N)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/2C20H22F5N3O.C16H19F2N3.C3H7NO2/c2*1-11-7-12(8-16(29)18(26)20(23,24)25)10-28(9-11)15-5-4-14(19(21)22)17-13(15)3-2-6-27-17;1-10-7-11(19)9-21(8-10)14-5-4-13(16(17)18)15-12(14)3-2-6-20-15;1-2(4)3(5)6/h2*2-6,11-12,18-19H,7-10,26H2,1H3;2-6,10-11,16H,7-9,19H2,1H3;2H,4H2,1H3,(H,5,6)/t2*11-,12-,18?;10-,11+;/m001./s1
InChIKeyLYPPKTUXBIJFMV-IHTNFTEGSA-N
XLogP11.73
TPSA223.91 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.25
LogP ≤ 511.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine with MolForge

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Related Compounds

11,25-Dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate
CID 73354981
N-(1-methylpiperidin-4-yl)-1-(4-(3-oxo-9-(quinolin-3-yl)-3,4-dihydropyrazino[2,3-c]quinolin-1(2H)-yl)-2-(trifluoromethyl)phenyl)piperidine-4-carboxamide
CID 46191629
N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydro-1H-pyrazino[2,3-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 67356301
1-[4-(2,3-dioxo-9-quinolin-3-yl-4H-pyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 68150329
4-[4-(3-Amino-5-methylpiperidin-1-yl)-6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-1-ium-1-yl]oxy-1-[6-[6-(2,6-difluorophenyl)-2-pyridinyl]quinolin-4-yl]piperidin-3-amine
CID 91240265
(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 129250953
N-[(3R)-1-(8-cyanoquinolin-5-yl)-5,5-difluoropiperidin-3-yl]-2-(dimethylamino)acetamide;N-[(3S)-1-(8-cyanoquinolin-5-yl)-5,5-difluoropiperidin-3-yl]-2-(dimethylamino)acetamide
CID 129251002
3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
CID 148714571
1-[5,5-Difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 149092177
(2R)-2-amino-3,3,3-trifluoro-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide;(2S)-2-amino-3,3,3-trifluoro-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 156273627
(2R)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 156273630
5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)
CID 157069083

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine?
The IUPAC name of bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine (CID 159494509) is bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine.
What is the SMILES notation for bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine?
The canonical SMILES for bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine is CC(N)C(=O)O.C[C@@H]1C[C@H](N)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)C(N)C(F)(F)F)CN(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine?
The InChIKey is LYPPKTUXBIJFMV-IHTNFTEGSA-N. The full InChI is InChI=1S/2C20H22F5N3O.C16H19F2N3.C3H7NO2/c2*1-11-7-12(8-16(29)18(26)20(23,24)25)10-28(9-11)15-5-4-14(19(21)22)17-13(15)3-2-6-27-17;1-10-7-11(19)9-21(8-10)14-5-4-13(16(17)18)15-12(14)3-2-6-20-15;1-2(4)3(5)6/h2*2-6,11-12,18-19H,7-10,26H2,1H3;2-6,10-11,16H,7-9,19H2,1H3;2H,4H2,1H3,(H,5,6)/t2*11-,12-,18?;10-,11+;/m001./s1.
What are the key properties of bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine?
bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine has a molecular weight of 1211.25 g/mol, XLogP of 11.73, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-1-[(3S,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-4,4,4-trifluorobutan-2-one);2-aminopropanoic acid;(3S,5R)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-amine is sourced from PubChem (CID 159494509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).