1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C36H38F3N3O3 — CID 155390710

IUPAC1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(C)Cn1nc(C(=O)NC2CC3(C2)CC(C(=O)OC(C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C36H38F3N3O3/c1-22(2)21-42-30-11-7-10-26(16-24-12-14-28(15-13-24)36(37,38)39)31(30)32(41-42)33(43)40-29-19-35(20-29)17-27(18-35)34(44)45-23(3)25-8-5-4-6-9-25/h4-15,22-23,27,29H,16-21H2,1-3H3,(H,40,43)
InChIKeySLXYMVGMZUDJGZ-UHFFFAOYSA-N
MW617.71 g/mol
LogP7.89
Rot. Bonds9

About 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155390710) has the molecular formula C36H38F3N3O3 and a molecular weight of 617.71 g/mol. Its IUPAC name is 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155390710
Molecular FormulaC36H38F3N3O3
Molecular Weight617.71 g/mol
Exact Mass617.29
IUPAC Name1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(C)Cn1nc(C(=O)NC2CC3(C2)CC(C(=O)OC(C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C36H38F3N3O3/c1-22(2)21-42-30-11-7-10-26(16-24-12-14-28(15-13-24)36(37,38)39)31(30)32(41-42)33(43)40-29-19-35(20-29)17-27(18-35)34(44)45-23(3)25-8-5-4-6-9-25/h4-15,22-23,27,29H,16-21H2,1-3H3,(H,40,43)
InChIKeySLXYMVGMZUDJGZ-UHFFFAOYSA-N
XLogP7.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155390710) is 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC(C)Cn1nc(C(=O)NC2CC3(C2)CC(C(=O)OC(C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is SLXYMVGMZUDJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N3O3/c1-22(2)21-42-30-11-7-10-26(16-24-12-14-28(15-13-24)36(37,38)39)31(30)32(41-42)33(43)40-29-19-35(20-29)17-27(18-35)34(44)45-23(3)25-8-5-4-6-9-25/h4-15,22-23,27,29H,16-21H2,1-3H3,(H,40,43).
What are the key properties of 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 617.71 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155390710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).