1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea

C23H29F3N4O — CID 162562385

IUPAC1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea
SMILESCn1ncc2c1=CCCC=2NC(=O)NCc1ccc(C(F)(F)F)cc1CCC(C)(C)C
InChIInChI=1S/C23H29F3N4O/c1-22(2,3)11-10-15-12-17(23(24,25)26)9-8-16(15)13-27-21(31)29-19-6-5-7-20-18(19)14-28-30(20)4/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,27,29,31)
InChIKeyAFJYJOFIXPXQJW-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.60
Rot. Bonds5

About 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea

1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea (PubChem CID 162562385) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea
PubChem CID162562385
Molecular FormulaC23H29F3N4O
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea
SMILESCn1ncc2c1=CCCC=2NC(=O)NCc1ccc(C(F)(F)F)cc1CCC(C)(C)C
InChIInChI=1S/C23H29F3N4O/c1-22(2,3)11-10-15-12-17(23(24,25)26)9-8-16(15)13-27-21(31)29-19-6-5-7-20-18(19)14-28-30(20)4/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,27,29,31)
InChIKeyAFJYJOFIXPXQJW-UHFFFAOYSA-N
XLogP3.60
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)-1-[(1-methylindazol-4-yl)carbamoyl-[[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methyl]amino]urea
CID 123649734
2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene
CID 129147241
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3692964
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 5010709
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]urea
CID 154744208
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 119070514
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
1-(3,5-dimethoxyphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3704800

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea?
The IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea (CID 162562385) is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea.
What is the SMILES notation for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea?
The canonical SMILES for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea is Cn1ncc2c1=CCCC=2NC(=O)NCc1ccc(C(F)(F)F)cc1CCC(C)(C)C.
What is the InChIKey of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea?
The InChIKey is AFJYJOFIXPXQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O/c1-22(2,3)11-10-15-12-17(23(24,25)26)9-8-16(15)13-27-21(31)29-19-6-5-7-20-18(19)14-28-30(20)4/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H2,27,29,31).
What are the key properties of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea?
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea has a molecular weight of 434.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea is sourced from PubChem (CID 162562385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).