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

C23H27F3N4O2 — CID 24770891

IUPAC1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)CO)cccc21
InChIInChI=1S/C23H27F3N4O2/c1-22(2,14-31)10-9-15-11-17(23(24,25)26)8-7-16(15)12-27-21(32)29-19-5-4-6-20-18(19)13-28-30(20)3/h4-8,11,13,31H,9-10,12,14H2,1-3H3,(H2,27,29,32)
InChIKeyHJABHQKRGDXWOK-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.86
Rot. Bonds7

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

1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 24770891) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID24770891
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)CO)cccc21
InChIInChI=1S/C23H27F3N4O2/c1-22(2,14-31)10-9-15-11-17(23(24,25)26)8-7-16(15)12-27-21(32)29-19-5-4-6-20-18(19)13-28-30(20)3/h4-8,11,13,31H,9-10,12,14H2,1-3H3,(H2,27,29,32)
InChIKeyHJABHQKRGDXWOK-UHFFFAOYSA-N
XLogP4.86
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea (CID 24770891) is 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)CO)cccc21.
What is the InChIKey of 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is HJABHQKRGDXWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-22(2,14-31)10-9-15-11-17(23(24,25)26)8-7-16(15)12-27-21(32)29-19-5-4-6-20-18(19)13-28-30(20)3/h4-8,11,13,31H,9-10,12,14H2,1-3H3,(H2,27,29,32).
What are the key properties of 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea?
1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 448.49 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-hydroxy-3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 24770891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).