2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide

C32H24F3N3O2 — CID 23648484

IUPAC2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H24F3N3O2/c33-32(34,35)27-11-5-10-25-29(26(19-38-30(25)27)31(40)22-6-2-1-3-7-22)23-8-4-9-24(17-23)37-18-21-14-12-20(13-15-21)16-28(36)39/h1-15,17,19,37H,16,18H2,(H2,36,39)
InChIKeyJQOOZVXMCPGTNO-UHFFFAOYSA-N
MW539.56 g/mol
LogP6.79
Rot. Bonds8

About 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide (PubChem CID 23648484) has the molecular formula C32H24F3N3O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide
PubChem CID23648484
Molecular FormulaC32H24F3N3O2
Molecular Weight539.56 g/mol
Exact Mass539.18
IUPAC Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H24F3N3O2/c33-32(34,35)27-11-5-10-25-29(26(19-38-30(25)27)31(40)22-6-2-1-3-7-22)23-8-4-9-24(17-23)37-18-21-14-12-20(13-15-21)16-28(36)39/h1-15,17,19,37H,16,18H2,(H2,36,39)
InChIKeyJQOOZVXMCPGTNO-UHFFFAOYSA-N
XLogP6.79
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide?
The IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide (CID 23648484) is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide is NC(=O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide?
The InChIKey is JQOOZVXMCPGTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O2/c33-32(34,35)27-11-5-10-25-29(26(19-38-30(25)27)31(40)22-6-2-1-3-7-22)23-8-4-9-24(17-23)37-18-21-14-12-20(13-15-21)16-28(36)39/h1-15,17,19,37H,16,18H2,(H2,36,39).
What are the key properties of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide?
2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide has a molecular weight of 539.56 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetamide is sourced from PubChem (CID 23648484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).