1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone

C23H20BrF3N4O3 — CID 58525057

IUPAC1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H20BrF3N4O3/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/h2-5,10-12,14H,6-9H2,1H3,(H,28,29)
InChIKeyBBRKUPFTHKAZLD-UHFFFAOYSA-N
MW537.34 g/mol
LogP6.47
Rot. Bonds5

About 1-[1-[4-[(6-bromo-3-nitroquinolin-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 (PubChem CID 58525057) has the molecular formula C23H20BrF3N4O3 and a molecular weight of 537.34 g/mol. Its IUPAC name is 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
PubChem CID58525057
Molecular FormulaC23H20BrF3N4O3
Molecular Weight537.34 g/mol
Exact Mass536.07
IUPAC Name1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H20BrF3N4O3/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/h2-5,10-12,14H,6-9H2,1H3,(H,28,29)
InChIKeyBBRKUPFTHKAZLD-UHFFFAOYSA-N
XLogP6.47
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.34
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone (CID 58525057) is 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ccc(Nc3c([N+](=O)[O-])cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?
The InChIKey is BBRKUPFTHKAZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O3/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/h2-5,10-12,14H,6-9H2,1H3,(H,28,29).
What are the key properties of 1-[1-[4-[(6-bromo-3-nitroquinolin-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 has a molecular weight of 537.34 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58525057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).