1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

C22H25F3N4O — CID 46890601

IUPAC1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H25F3N4O/c1-21(2,3)10-9-14-11-16(22(23,24)25)8-7-15(14)12-26-20(30)28-18-5-4-6-19-17(18)13-27-29-19/h4-8,11,13H,9-10,12H2,1-3H3,(H,27,29)(H2,26,28,30)
InChIKeyFBQUVJYWWSIYAC-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.88
Rot. Bonds5

About 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 46890601) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID46890601
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C22H25F3N4O/c1-21(2,3)10-9-14-11-16(22(23,24)25)8-7-15(14)12-26-20(30)28-18-5-4-6-19-17(18)13-27-29-19/h4-8,11,13H,9-10,12H2,1-3H3,(H,27,29)(H2,26,28,30)
InChIKeyFBQUVJYWWSIYAC-UHFFFAOYSA-N
XLogP5.88
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890522
1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 162661041
1-(1H-indazol-4-yl)-3-[[2-phenoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 46890519
1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea
CID 71237267
1-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 66644415
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162660450
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methyl-5,6-dihydroindazol-4-yl)urea
CID 162562385
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
CID 66551873
1-[4-(3,3-dimethylbutyl)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
CID 69456465
N-[2-[(1H-indazol-4-ylamino)methyl]phenyl]acetamide
CID 66418442
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 16749462
1-[(1R,2S)-5-tert-butyl-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-(1H-indazol-4-yl)urea
CID 67188737

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 46890601) is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is CC(C)(C)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is FBQUVJYWWSIYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-21(2,3)10-9-14-11-16(22(23,24)25)8-7-15(14)12-26-20(30)28-18-5-4-6-19-17(18)13-27-29-19/h4-8,11,13H,9-10,12H2,1-3H3,(H,27,29)(H2,26,28,30).
What are the key properties of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 418.46 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 46890601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).