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

C24H29F3N4O — CID 46890636

IUPAC1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea
SMILESCCn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIInChI=1S/C24H29F3N4O/c1-5-31-21-8-6-7-20(19(21)15-29-31)30-22(32)28-14-17-9-10-18(24(25,26)27)13-16(17)11-12-23(2,3)4/h6-10,13,15H,5,11-12,14H2,1-4H3,(H2,28,30,32)
InChIKeySKSCIJHXPIDTOF-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.38
Rot. Bonds6

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

1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea (PubChem CID 46890636) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea
PubChem CID46890636
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea
SMILESCCn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIInChI=1S/C24H29F3N4O/c1-5-31-21-8-6-7-20(19(21)15-29-31)30-22(32)28-14-17-9-10-18(24(25,26)27)13-16(17)11-12-23(2,3)4/h6-10,13,15H,5,11-12,14H2,1-4H3,(H2,28,30,32)
InChIKeySKSCIJHXPIDTOF-UHFFFAOYSA-N
XLogP6.38
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.38
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-ethylindazol-4-yl)urea?
The IUPAC name of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea (CID 46890636) is 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea.
What is the SMILES notation for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea?
The canonical SMILES for 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea is CCn1ncc2c(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-ethylindazol-4-yl)urea?
The InChIKey is SKSCIJHXPIDTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-5-31-21-8-6-7-20(19(21)15-29-31)30-22(32)28-14-17-9-10-18(24(25,26)27)13-16(17)11-12-23(2,3)4/h6-10,13,15H,5,11-12,14H2,1-4H3,(H2,28,30,32).
What are the key properties of 1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea?
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-ethylindazol-4-yl)urea has a molecular weight of 446.52 g/mol, XLogP of 6.38, 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-ethylindazol-4-yl)urea is sourced from PubChem (CID 46890636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).