1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea

C24H20F3N5O2 — CID 11605154

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(Cn2cnc(-c3ccncc3)c2)c1
InChIInChI=1S/C24H20F3N5O2/c1-34-22-6-5-18(24(25,26)27)12-20(22)31-23(33)30-19-4-2-3-16(11-19)13-32-14-21(29-15-32)17-7-9-28-10-8-17/h2-12,14-15H,13H2,1H3,(H2,30,31,33)
InChIKeyKKZLGMRZZDZVEK-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.66
Rot. Bonds6

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea (PubChem CID 11605154) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
PubChem CID11605154
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(Cn2cnc(-c3ccncc3)c2)c1
InChIInChI=1S/C24H20F3N5O2/c1-34-22-6-5-18(24(25,26)27)12-20(22)31-23(33)30-19-4-2-3-16(11-19)13-32-14-21(29-15-32)17-7-9-28-10-8-17/h2-12,14-15H,13H2,1H3,(H2,30,31,33)
InChIKeyKKZLGMRZZDZVEK-UHFFFAOYSA-N
XLogP5.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]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-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea (CID 11605154) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(Cn2cnc(-c3ccncc3)c2)c1.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea?
The InChIKey is KKZLGMRZZDZVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-34-22-6-5-18(24(25,26)27)12-20(22)31-23(33)30-19-4-2-3-16(11-19)13-32-14-21(29-15-32)17-7-9-28-10-8-17/h2-12,14-15H,13H2,1H3,(H2,30,31,33).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 11605154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).