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

C25H31F3N4O — CID 46890637

IUPAC1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea
SMILESCC(C)n1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIInChI=1S/C25H31F3N4O/c1-16(2)32-22-8-6-7-21(20(22)15-30-32)31-23(33)29-14-18-9-10-19(25(26,27)28)13-17(18)11-12-24(3,4)5/h6-10,13,15-16H,11-12,14H2,1-5H3,(H2,29,31,33)
InChIKeyIQUBPHJOSZTZTM-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.94
Rot. Bonds6

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

1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea (PubChem CID 46890637) has the molecular formula C25H31F3N4O and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea
PubChem CID46890637
Molecular FormulaC25H31F3N4O
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea
SMILESCC(C)n1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIInChI=1S/C25H31F3N4O/c1-16(2)32-22-8-6-7-21(20(22)15-30-32)31-23(33)29-14-18-9-10-19(25(26,27)28)13-17(18)11-12-24(3,4)5/h6-10,13,15-16H,11-12,14H2,1-5H3,(H2,29,31,33)
InChIKeyIQUBPHJOSZTZTM-UHFFFAOYSA-N
XLogP6.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea?
The IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea (CID 46890637) is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea.
What is the SMILES notation for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea?
The canonical SMILES for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea is CC(C)n1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21.
What is the InChIKey of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea?
The InChIKey is IQUBPHJOSZTZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O/c1-16(2)32-22-8-6-7-21(20(22)15-30-32)31-23(33)29-14-18-9-10-19(25(26,27)28)13-17(18)11-12-24(3,4)5/h6-10,13,15-16H,11-12,14H2,1-5H3,(H2,29,31,33).
What are the key properties of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea?
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-propan-2-ylindazol-4-yl)urea has a molecular weight of 460.54 g/mol, XLogP of 6.94, 6 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-propan-2-ylindazol-4-yl)urea is sourced from PubChem (CID 46890637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).