1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea

C32H24F6N4O2 — CID 3274499

IUPAC1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccccc1)N(Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H24F6N4O2/c1-20(28-40-27-15-9-8-14-26(27)29(43)42(28)25-12-6-3-7-13-25)41(19-21-10-4-2-5-11-21)30(44)39-24-17-22(31(33,34)35)16-23(18-24)32(36,37)38/h2-18,20H,19H2,1H3,(H,39,44)
InChIKeyPUXMUZHEXADYHQ-UHFFFAOYSA-N
MW610.56 g/mol
LogP8.22
Rot. Bonds6

About 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea (PubChem CID 3274499) has the molecular formula C32H24F6N4O2 and a molecular weight of 610.56 g/mol. Its IUPAC name is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
PubChem CID3274499
Molecular FormulaC32H24F6N4O2
Molecular Weight610.56 g/mol
Exact Mass610.18
IUPAC Name1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccccc1)N(Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H24F6N4O2/c1-20(28-40-27-15-9-8-14-26(27)29(43)42(28)25-12-6-3-7-13-25)41(19-21-10-4-2-5-11-21)30(44)39-24-17-22(31(33,34)35)16-23(18-24)32(36,37)38/h2-18,20H,19H2,1H3,(H,39,44)
InChIKeyPUXMUZHEXADYHQ-UHFFFAOYSA-N
XLogP8.22
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42715592
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4590923
1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-naphthalen-1-ylurea
CID 42716115
1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42715578
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
CID 42657564
1-butyl-3-(4-ethylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715572
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4660417
3-(3-fluorophenyl)-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)urea
CID 11670555
1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4288509
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715557
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
CID 42711320

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea?
The IUPAC name of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea (CID 3274499) is 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea?
The canonical SMILES for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea is CC(c1nc2ccccc2c(=O)n1-c1ccccc1)N(Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea?
The InChIKey is PUXMUZHEXADYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F6N4O2/c1-20(28-40-27-15-9-8-14-26(27)29(43)42(28)25-12-6-3-7-13-25)41(19-21-10-4-2-5-11-21)30(44)39-24-17-22(31(33,34)35)16-23(18-24)32(36,37)38/h2-18,20H,19H2,1H3,(H,39,44).
What are the key properties of 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea?
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea has a molecular weight of 610.56 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 3274499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).