ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C27H34BrF3N4O2 — CID 143976287

IUPACethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC.CC.COC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22BrF3N4O2.2C2H6/c1-33-22(32)13-6-8-31(9-7-13)20-5-3-15(11-17(20)23(25,26)27)30-21-16-10-14(24)2-4-19(16)29-12-18(21)28;2*1-2/h2-5,10-13H,6-9,28H2,1H3,(H,29,30);2*1-2H3
InChIKeyIEIZPCQESBEHPL-UHFFFAOYSA-N
MW583.49 g/mol
LogP7.78
Rot. Bonds4

About ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 143976287) has the molecular formula C27H34BrF3N4O2 and a molecular weight of 583.49 g/mol. Its IUPAC name is ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID143976287
Molecular FormulaC27H34BrF3N4O2
Molecular Weight583.49 g/mol
Exact Mass582.18
IUPAC Nameethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC.CC.COC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22BrF3N4O2.2C2H6/c1-33-22(32)13-6-8-31(9-7-13)20-5-3-15(11-17(20)23(25,26)27)30-21-16-10-14(24)2-4-19(16)29-12-18(21)28;2*1-2/h2-5,10-13H,6-9,28H2,1H3,(H,29,30);2*1-2H3
InChIKeyIEIZPCQESBEHPL-UHFFFAOYSA-N
XLogP7.78
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.49
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

6-bromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]quinolin-4-amine
CID 23767622
6-bromo-N-(4-(4-methylpiperazin-1-yl)phenyl)quinolin-4-amine
CID 49862087
Ethyl 1-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate
CID 2823164
1-(6-Bromoquinolin-4-yl)piperidine-4-carboxylic acid (4-fluorophenyl)amide
CID 23537265
1-[4-(4-Acetylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-9-bromo-2,4-dihydropyrazino[2,3-c]quinolin-3-one
CID 58525033
1-[1-[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
CID 58525057
1-(4-(9-bromo-3-oxo-3,4-dihydropyrazino[2,3-c]quinolin-1(2H)-yl)-2-(trifluoromethyl)phenyl)-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 58525073
1-[1-[4-[(3-Amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
CID 58525089
4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 58525105
methyl 1-(4-(9-bromo-3-oxo-3,4-dihydropyrazino[2,3-c]quinolin-1(2H)-yl)-2-(trifluoromethyl)phenyl)piperidine-4-carboxylate
CID 67008030
Methyl 1-(4-(6-bromo-3-nitroquinolin-4-ylamino)-2-(trifluoromethyl)phenyl)piperidine-4-carboxylate
CID 67008148
Methyl 1-(4-(3-amino-6-bromoquinolin-4-ylamino)-2-(trifluoromethyl)phenyl)piperidine-4-carboxylate
CID 67008348

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 143976287) is ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC.CC.COC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is IEIZPCQESBEHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O2.2C2H6/c1-33-22(32)13-6-8-31(9-7-13)20-5-3-15(11-17(20)23(25,26)27)30-21-16-10-14(24)2-4-19(16)29-12-18(21)28;2*1-2/h2-5,10-13H,6-9,28H2,1H3,(H,29,30);2*1-2H3.
What are the key properties of ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 583.49 g/mol, XLogP of 7.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 143976287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).