N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide

C25H20F3N3O2 — CID 117080061

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1cc(Nc2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)17-7-9-18(10-8-17)30-23-15-21(20-3-1-2-4-22(20)31-23)24(33)29-14-13-16-5-11-19(32)12-6-16/h1-12,15,32H,13-14H2,(H,29,33)(H,30,31)
InChIKeyMVUFTGZLNPWSOG-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.68
Rot. Bonds6

About N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide (PubChem CID 117080061) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide
PubChem CID117080061
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1cc(Nc2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)17-7-9-18(10-8-17)30-23-15-21(20-3-1-2-4-22(20)31-23)24(33)29-14-13-16-5-11-19(32)12-6-16/h1-12,15,32H,13-14H2,(H,29,33)(H,30,31)
InChIKeyMVUFTGZLNPWSOG-UHFFFAOYSA-N
XLogP5.68
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide (CID 117080061) is N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide is O=C(NCCc1ccc(O)cc1)c1cc(Nc2ccc(C(F)(F)F)cc2)nc2ccccc12.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide?
The InChIKey is MVUFTGZLNPWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c26-25(27,28)17-7-9-18(10-8-17)30-23-15-21(20-3-1-2-4-22(20)31-23)24(33)29-14-13-16-5-11-19(32)12-6-16/h1-12,15,32H,13-14H2,(H,29,33)(H,30,31).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide is sourced from PubChem (CID 117080061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).