1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate

C51H54Br2Cl2F6N8O6Sn — CID 159188548

IUPAC1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate
SMILESCC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.CC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.CCOC(C)=O.C[SnH](Cl)Cl
InChIInChI=1S/C23H20BrF3N4O3.C23H22BrF3N4O.C4H8O2.CH3.2ClH.Sn.H/c1-13(32)14-6-8-30(9-7-14)20-5-3-16(11-18(20)23(25,26)27)29-22-17-10-15(24)2-4-19(17)28-12-21(22)31(33)34;1-13(32)14-6-8-31(9-7-14)21-5-3-16(11-18(21)23(25,26)27)30-22-17-10-15(24)2-4-20(17)29-12-19(22)28;1-3-6-4(2)5;;;;;/h2-5,10-12,14H,6-9H2,1H3,(H,28,29);2-5,10-12,14H,6-9,28H2,1H3,(H,29,30);3H2,1-2H3;1H3;2*1H;;/q;;;;;;+2;/p-2
InChIKeyKNUGFTXKKPOGQX-UHFFFAOYSA-L
MW1338.46 g/mol
LogP14.50
Rot. Bonds10

About 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate

1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate (PubChem CID 159188548) has the molecular formula C51H54Br2Cl2F6N8O6Sn and a molecular weight of 1338.46 g/mol. Its IUPAC name is 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate.

Molecular Properties

Compound Name1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate
PubChem CID159188548
Molecular FormulaC51H54Br2Cl2F6N8O6Sn
Molecular Weight1338.46 g/mol
Exact Mass1336.08
IUPAC Name1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate
SMILESCC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.CC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.CCOC(C)=O.C[SnH](Cl)Cl
InChIInChI=1S/C23H20BrF3N4O3.C23H22BrF3N4O.C4H8O2.CH3.2ClH.Sn.H/c1-13(32)14-6-8-30(9-7-14)20-5-3-16(11-18(20)23(25,26)27)29-22-17-10-15(24)2-4-19(17)28-12-21(22)31(33)34;1-13(32)14-6-8-31(9-7-14)21-5-3-16(11-18(21)23(25,26)27)30-22-17-10-15(24)2-4-20(17)29-12-19(22)28;1-3-6-4(2)5;;;;;/h2-5,10-12,14H,6-9H2,1H3,(H,28,29);2-5,10-12,14H,6-9,28H2,1H3,(H,29,30);3H2,1-2H3;1H3;2*1H;;/q;;;;;;+2;/p-2
InChIKeyKNUGFTXKKPOGQX-UHFFFAOYSA-L
XLogP14.50
TPSA185.92 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.46
LogP ≤ 514.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate with MolForge

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Related Compounds

1-[1-[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
CID 58525057
Methyl 1-(4-(6-bromo-3-nitroquinolin-4-ylamino)-2-(trifluoromethyl)phenyl)piperidine-4-carboxylate
CID 67008148
Ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 143976287
1-[4-(4-acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one;1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide;1-methylpiperidin-4-amine
CID 157539465
1-[1-(4-Amino-2-methylphenyl)piperidin-4-yl]ethanone;6-bromo-4-chloro-3-nitroquinoline;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
CID 158935672
1-[4-(4-Acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one;1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
CID 161713097
Tert-butyl 4-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 176255956
tert-butyl (3R)-3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 158253099
Tert-butyl 2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexyl]acetate;tert-butyl 2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl]acetate;deuterio(fluoro)methane
CID 160066817
Tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 3-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate;deuterio(fluoro)methane
CID 160193847
Tert-butyl 4-[(3-amino-6-bromoquinolin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 160631339

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate?
The IUPAC name of 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate (CID 159188548) is 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate.
What is the SMILES notation for 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate?
The canonical SMILES for 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate is CC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.CC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.CCOC(C)=O.C[SnH](Cl)Cl.
What is the InChIKey of 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate?
The InChIKey is KNUGFTXKKPOGQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20BrF3N4O3.C23H22BrF3N4O.C4H8O2.CH3.2ClH.Sn.H/c1-13(32)14-6-8-30(9-7-14)20-5-3-16(11-18(20)23(25,26)27)29-22-17-10-15(24)2-4-19(17)28-12-21(22)31(33)34;1-13(32)14-6-8-31(9-7-14)21-5-3-16(11-18(21)23(25,26)27)30-22-17-10-15(24)2-4-20(17)29-12-19(22)28;1-3-6-4(2)5;;;;;/h2-5,10-12,14H,6-9H2,1H3,(H,28,29);2-5,10-12,14H,6-9,28H2,1H3,(H,29,30);3H2,1-2H3;1H3;2*1H;;/q;;;;;;+2;/p-2.
What are the key properties of 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate?
1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate has a molecular weight of 1338.46 g/mol, XLogP of 14.50, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone;dichloro(methyl)stannane;ethyl acetate is sourced from PubChem (CID 159188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).