N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide

C25H17ClF3N3O3 — CID 44583627

IUPACN-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C25H17ClF3N3O3/c1-14(33)31-21-7-3-6-18-22(10-11-30-23(18)21)35-17-5-2-4-16(13-17)32-24(34)15-8-9-20(26)19(12-15)25(27,28)29/h2-13H,1H3,(H,31,33)(H,32,34)
InChIKeyFNRYUAQUFQPDGW-UHFFFAOYSA-N
MW499.88 g/mol
LogP6.91
Rot. Bonds5

About N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 44583627) has the molecular formula C25H17ClF3N3O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID44583627
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC NameN-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C25H17ClF3N3O3/c1-14(33)31-21-7-3-6-18-22(10-11-30-23(18)21)35-17-5-2-4-16(13-17)32-24(34)15-8-9-20(26)19(12-15)25(27,28)29/h2-13H,1H3,(H,31,33)(H,32,34)
InChIKeyFNRYUAQUFQPDGW-UHFFFAOYSA-N
XLogP6.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 44583627) is N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide is CC(=O)Nc1cccc2c(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is FNRYUAQUFQPDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c1-14(33)31-21-7-3-6-18-22(10-11-30-23(18)21)35-17-5-2-4-16(13-17)32-24(34)15-8-9-20(26)19(12-15)25(27,28)29/h2-13H,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 499.88 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-acetamidoquinolin-4-yl)oxyphenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44583627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).