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

C23H22BrF3N4O2 — CID 67008348

IUPACmethyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22BrF3N4O2/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/h2-5,10-13H,6-9,28H2,1H3,(H,29,30)
InChIKeyUBJJJAHNKOXJQY-UHFFFAOYSA-N
MW523.35 g/mol
LogP5.73
Rot. Bonds4

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

methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 67008348) has the molecular formula C23H22BrF3N4O2 and a molecular weight of 523.35 g/mol. Its IUPAC name is methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID67008348
Molecular FormulaC23H22BrF3N4O2
Molecular Weight523.35 g/mol
Exact Mass522.09
IUPAC Namemethyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22BrF3N4O2/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/h2-5,10-13H,6-9,28H2,1H3,(H,29,30)
InChIKeyUBJJJAHNKOXJQY-UHFFFAOYSA-N
XLogP5.73
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.35
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 67008348) is methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is UBJJJAHNKOXJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O2/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/h2-5,10-13H,6-9,28H2,1H3,(H,29,30).
What are the key properties of methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 523.35 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 67008348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).