1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H16F3N5O2 — CID 162514679

IUPAC1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Nc2n[nH]c(=O)c3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)13-4-3-5-16(12-13)28-21(32)27-15-10-8-14(9-11-15)26-19-17-6-1-2-7-18(17)20(31)30-29-19/h1-12H,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyYBGJWKPSMJTZOD-UHFFFAOYSA-N
MW439.40 g/mol
LogP5.33
Rot. Bonds4

About 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162514679) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162514679
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Nc2n[nH]c(=O)c3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O2/c23-22(24,25)13-4-3-5-16(12-13)28-21(32)27-15-10-8-14(9-11-15)26-19-17-6-1-2-7-18(17)20(31)30-29-19/h1-12H,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyYBGJWKPSMJTZOD-UHFFFAOYSA-N
XLogP5.33
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20818736
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20818762
4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide
CID 166193163
N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide
CID 163183497
1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127037355
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
1-[4-(3-methyl-6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 141335945
1-dibenzofuran-2-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 2421709
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10117293
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
CID 162514673

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162514679) is 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Nc2n[nH]c(=O)c3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YBGJWKPSMJTZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c23-22(24,25)13-4-3-5-16(12-13)28-21(32)27-15-10-8-14(9-11-15)26-19-17-6-1-2-7-18(17)20(31)30-29-19/h1-12H,(H,26,29)(H,30,31)(H2,27,28,32).
What are the key properties of 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 439.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162514679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).