N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide

C32H24ClF3N2O2 — CID 155422531

IUPACN-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide
SMILESO=C(NCCC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIInChI=1S/C32H24ClF3N2O2/c33-27-12-8-21(9-13-27)28(20-6-10-26(11-7-20)32(34,35)36)14-16-38-31(40)24-4-1-3-22(17-24)25-18-23-5-2-15-37-30(23)29(39)19-25/h1-13,15,17-19,28,39H,14,16H2,(H,38,40)
InChIKeyIEOQJKKIDDQHNI-UHFFFAOYSA-N
MW561.00 g/mol
LogP8.23
Rot. Bonds7

About N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide

N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide (PubChem CID 155422531) has the molecular formula C32H24ClF3N2O2 and a molecular weight of 561.00 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide
PubChem CID155422531
Molecular FormulaC32H24ClF3N2O2
Molecular Weight561.00 g/mol
Exact Mass560.15
IUPAC NameN-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide
SMILESO=C(NCCC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1)c1cccc(-c2cc(O)c3ncccc3c2)c1
InChIInChI=1S/C32H24ClF3N2O2/c33-27-12-8-21(9-13-27)28(20-6-10-26(11-7-20)32(34,35)36)14-16-38-31(40)24-4-1-3-22(17-24)25-18-23-5-2-15-37-30(23)29(39)19-25/h1-13,15,17-19,28,39H,14,16H2,(H,38,40)
InChIKeyIEOQJKKIDDQHNI-UHFFFAOYSA-N
XLogP8.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide (CID 155422531) is N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide is O=C(NCCC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1)c1cccc(-c2cc(O)c3ncccc3c2)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide?
The InChIKey is IEOQJKKIDDQHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF3N2O2/c33-27-12-8-21(9-13-27)28(20-6-10-26(11-7-20)32(34,35)36)14-16-38-31(40)24-4-1-3-22(17-24)25-18-23-5-2-15-37-30(23)29(39)19-25/h1-13,15,17-19,28,39H,14,16H2,(H,38,40).
What are the key properties of N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide?
N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide has a molecular weight of 561.00 g/mol, XLogP of 8.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(8-hydroxyquinolin-6-yl)benzamide is sourced from PubChem (CID 155422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).