methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C23H20BrF3N4O4 — CID 67008148

IUPACmethyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H20BrF3N4O4/c1-35-22(32)13-6-8-30(9-7-13)19-5-3-15(11-17(19)23(25,26)27)29-21-16-10-14(24)2-4-18(16)28-12-20(21)31(33)34/h2-5,10-13H,6-9H2,1H3,(H,28,29)
InChIKeyPRFGSEZNIXNYRF-UHFFFAOYSA-N
MW553.34 g/mol
LogP6.06
Rot. Bonds5

About methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 67008148) has the molecular formula C23H20BrF3N4O4 and a molecular weight of 553.34 g/mol. Its IUPAC name is methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID67008148
Molecular FormulaC23H20BrF3N4O4
Molecular Weight553.34 g/mol
Exact Mass552.06
IUPAC Namemethyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H20BrF3N4O4/c1-35-22(32)13-6-8-30(9-7-13)19-5-3-15(11-17(19)23(25,26)27)29-21-16-10-14(24)2-4-18(16)28-12-20(21)31(33)34/h2-5,10-13H,6-9H2,1H3,(H,28,29)
InChIKeyPRFGSEZNIXNYRF-UHFFFAOYSA-N
XLogP6.06
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.34
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 67008148) is methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is PRFGSEZNIXNYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O4/c1-35-22(32)13-6-8-30(9-7-13)19-5-3-15(11-17(19)23(25,26)27)29-21-16-10-14(24)2-4-18(16)28-12-20(21)31(33)34/h2-5,10-13H,6-9H2,1H3,(H,28,29).
What are the key properties of methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 553.34 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 67008148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).