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

C23H22BrF3N4O — CID 58525089

IUPAC1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22BrF3N4O/c1-13(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/h2-5,10-12,14H,6-9,28H2,1H3,(H,29,30)
InChIKeySNPZAIQHXFWYGV-UHFFFAOYSA-N
MW507.35 g/mol
LogP6.15
Rot. Bonds4

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

1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone (PubChem CID 58525089) has the molecular formula C23H22BrF3N4O and a molecular weight of 507.35 g/mol. Its IUPAC name is 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
PubChem CID58525089
Molecular FormulaC23H22BrF3N4O
Molecular Weight507.35 g/mol
Exact Mass506.09
IUPAC Name1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H22BrF3N4O/c1-13(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/h2-5,10-12,14H,6-9,28H2,1H3,(H,29,30)
InChIKeySNPZAIQHXFWYGV-UHFFFAOYSA-N
XLogP6.15
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone (CID 58525089) is 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ccc(Nc3c(N)cnc4ccc(Br)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[4-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?
The InChIKey is SNPZAIQHXFWYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O/c1-13(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/h2-5,10-12,14H,6-9,28H2,1H3,(H,29,30).
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-[(3-amino-6-bromoquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone has a molecular weight of 507.35 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 58525089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).