N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide

C23H14F3N5O2 — CID 87236228

IUPACN-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4ncccc4c3)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C23H14F3N5O2/c24-23(25,26)20-12-18(33-19-7-9-28-16(11-19)13-27)4-6-22(20)30-31(14-32)17-3-5-21-15(10-17)2-1-8-29-21/h1-12,14,30H
InChIKeyDOUIHLXLLSGOFD-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.30
Rot. Bonds6

About N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide

N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide (PubChem CID 87236228) has the molecular formula C23H14F3N5O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide.

Molecular Properties

Compound NameN-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide
PubChem CID87236228
Molecular FormulaC23H14F3N5O2
Molecular Weight449.39 g/mol
Exact Mass449.11
IUPAC NameN-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4ncccc4c3)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C23H14F3N5O2/c24-23(25,26)20-12-18(33-19-7-9-28-16(11-19)13-27)4-6-22(20)30-31(14-32)17-3-5-21-15(10-17)2-1-8-29-21/h1-12,14,30H
InChIKeyDOUIHLXLLSGOFD-UHFFFAOYSA-N
XLogP5.30
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide?
The IUPAC name of N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide (CID 87236228) is N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide.
What is the SMILES notation for N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide?
The canonical SMILES for N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide is N#Cc1cc(Oc2ccc(NN(C=O)c3ccc4ncccc4c3)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide?
The InChIKey is DOUIHLXLLSGOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O2/c24-23(25,26)20-12-18(33-19-7-9-28-16(11-19)13-27)4-6-22(20)30-31(14-32)17-3-5-21-15(10-17)2-1-8-29-21/h1-12,14,30H.
What are the key properties of N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide?
N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide has a molecular weight of 449.39 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)anilino]-N-quinolin-6-ylformamide is sourced from PubChem (CID 87236228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).