1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H13Cl2F3N4O2 — CID 155810717

IUPAC1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(Oc2nnc(Cl)c3ccccc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13Cl2F3N4O2/c23-18-9-8-13(11-17(18)22(25,26)27)29-21(32)28-12-4-3-5-14(10-12)33-20-16-7-2-1-6-15(16)19(24)30-31-20/h1-11H,(H2,28,29,32)
InChIKeyZPCDGMGJFZRIKK-UHFFFAOYSA-N
MW493.27 g/mol
LogP7.39
Rot. Bonds4

About 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 155810717) has the molecular formula C22H13Cl2F3N4O2 and a molecular weight of 493.27 g/mol. Its IUPAC name is 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID155810717
Molecular FormulaC22H13Cl2F3N4O2
Molecular Weight493.27 g/mol
Exact Mass492.04
IUPAC Name1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(Oc2nnc(Cl)c3ccccc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13Cl2F3N4O2/c23-18-9-8-13(11-17(18)22(25,26)27)29-21(32)28-12-4-3-5-14(10-12)33-20-16-7-2-1-6-15(16)19(24)30-31-20/h1-11H,(H2,28,29,32)
InChIKeyZPCDGMGJFZRIKK-UHFFFAOYSA-N
XLogP7.39
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.27
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
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1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
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1-[3-[(2-amino-5-pyridin-3-yl-3-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 139489278
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CID 72709540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 155810717) is 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(Oc2nnc(Cl)c3ccccc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZPCDGMGJFZRIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O2/c23-18-9-8-13(11-17(18)22(25,26)27)29-21(32)28-12-4-3-5-14(10-12)33-20-16-7-2-1-6-15(16)19(24)30-31-20/h1-11H,(H2,28,29,32).
What are the key properties of 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 493.27 g/mol, XLogP of 7.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155810717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).