1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea

C22H27F3N4O2 — CID 167767022

IUPAC1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea
SMILESCc1ccccc1C1(CNC(=O)NC2Cc3[nH]ncc3C(C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C22H27F3N4O2/c1-14-4-2-3-5-17(14)21(6-8-31-9-7-21)13-26-20(30)28-15-10-18(22(23,24)25)16-12-27-29-19(16)11-15/h2-5,12,15,18H,6-11,13H2,1H3,(H,27,29)(H2,26,28,30)
InChIKeyAJPGYJPFOVVKMV-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.73
Rot. Bonds4

About 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea

1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea (PubChem CID 167767022) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea.

Molecular Properties

Compound Name1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea
PubChem CID167767022
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea
SMILESCc1ccccc1C1(CNC(=O)NC2Cc3[nH]ncc3C(C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C22H27F3N4O2/c1-14-4-2-3-5-17(14)21(6-8-31-9-7-21)13-26-20(30)28-15-10-18(22(23,24)25)16-12-27-29-19(16)11-15/h2-5,12,15,18H,6-11,13H2,1H3,(H,27,29)(H2,26,28,30)
InChIKeyAJPGYJPFOVVKMV-UHFFFAOYSA-N
XLogP3.73
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]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-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea?
The IUPAC name of 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea (CID 167767022) is 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea.
What is the SMILES notation for 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea?
The canonical SMILES for 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea is Cc1ccccc1C1(CNC(=O)NC2Cc3[nH]ncc3C(C(F)(F)F)C2)CCOCC1.
What is the InChIKey of 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea?
The InChIKey is AJPGYJPFOVVKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-14-4-2-3-5-17(14)21(6-8-31-9-7-21)13-26-20(30)28-15-10-18(22(23,24)25)16-12-27-29-19(16)11-15/h2-5,12,15,18H,6-11,13H2,1H3,(H,27,29)(H2,26,28,30).
What are the key properties of 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea?
1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea has a molecular weight of 436.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]urea is sourced from PubChem (CID 167767022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).