1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C30H24F3N5O2 — CID 127033207

IUPAC1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H24F3N5O2/c1-40-24-15-9-19(10-16-24)17-27-25-7-2-3-8-26(25)28(38-37-27)34-21-11-13-22(14-12-21)35-29(39)36-23-6-4-5-20(18-23)30(31,32)33/h2-16,18H,17H2,1H3,(H,34,38)(H2,35,36,39)
InChIKeyNLVOXAOAICDQIX-UHFFFAOYSA-N
MW543.55 g/mol
LogP7.64
Rot. Bonds7

About 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 127033207) has the molecular formula C30H24F3N5O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID127033207
Molecular FormulaC30H24F3N5O2
Molecular Weight543.55 g/mol
Exact Mass543.19
IUPAC Name1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H24F3N5O2/c1-40-24-15-9-19(10-16-24)17-27-25-7-2-3-8-26(25)28(38-37-27)34-21-11-13-22(14-12-21)35-29(39)36-23-6-4-5-20(18-23)30(31,32)33/h2-16,18H,17H2,1H3,(H,34,38)(H2,35,36,39)
InChIKeyNLVOXAOAICDQIX-UHFFFAOYSA-N
XLogP7.64
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 127033207) is 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NLVOXAOAICDQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O2/c1-40-24-15-9-19(10-16-24)17-27-25-7-2-3-8-26(25)28(38-37-27)34-21-11-13-22(14-12-21)35-29(39)36-23-6-4-5-20(18-23)30(31,32)33/h2-16,18H,17H2,1H3,(H,34,38)(H2,35,36,39).
What are the key properties of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 543.55 g/mol, XLogP of 7.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 127033207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).