1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea

C32H24F3N3O2 — CID 174518730

IUPAC1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea
SMILESNC(=O)N(CCc1ccccc1)c1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H24F3N3O2/c33-32(34,35)27-16-8-15-25-28(26(20-37-29(25)27)30(39)22-11-5-2-6-12-22)23-13-7-14-24(19-23)38(31(36)40)18-17-21-9-3-1-4-10-21/h1-16,19-20H,17-18H2,(H2,36,40)
InChIKeyGWWXBHPBWSOSDQ-UHFFFAOYSA-N
MW539.56 g/mol
LogP7.28
Rot. Bonds7

About 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea (PubChem CID 174518730) has the molecular formula C32H24F3N3O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea
PubChem CID174518730
Molecular FormulaC32H24F3N3O2
Molecular Weight539.56 g/mol
Exact Mass539.18
IUPAC Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea
SMILESNC(=O)N(CCc1ccccc1)c1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H24F3N3O2/c33-32(34,35)27-16-8-15-25-28(26(20-37-29(25)27)30(39)22-11-5-2-6-12-22)23-13-7-14-24(19-23)38(31(36)40)18-17-21-9-3-1-4-10-21/h1-16,19-20H,17-18H2,(H2,36,40)
InChIKeyGWWXBHPBWSOSDQ-UHFFFAOYSA-N
XLogP7.28
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea?
The IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea (CID 174518730) is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea is NC(=O)N(CCc1ccccc1)c1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea?
The InChIKey is GWWXBHPBWSOSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O2/c33-32(34,35)27-16-8-15-25-28(26(20-37-29(25)27)30(39)22-11-5-2-6-12-22)23-13-7-14-24(19-23)38(31(36)40)18-17-21-9-3-1-4-10-21/h1-16,19-20H,17-18H2,(H2,36,40).
What are the key properties of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea?
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea has a molecular weight of 539.56 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 174518730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).