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

C35H36F3N3O3 — CID 155390769

IUPAC1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(OC(=O)C1CC2(CC(NC(=O)c3nn(C(C)C)c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1
InChIInChI=1S/C35H36F3N3O3/c1-21(2)41-29-11-7-10-25(16-23-12-14-27(15-13-23)35(36,37)38)30(29)31(40-41)32(42)39-28-19-34(20-28)17-26(18-34)33(43)44-22(3)24-8-5-4-6-9-24/h4-15,21-22,26,28H,16-20H2,1-3H3,(H,39,42)
InChIKeyUAUJBNNDQQPHAS-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.82
Rot. Bonds8

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

1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155390769) has the molecular formula C35H36F3N3O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is 1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155390769
Molecular FormulaC35H36F3N3O3
Molecular Weight603.69 g/mol
Exact Mass603.27
IUPAC Name1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(OC(=O)C1CC2(CC(NC(=O)c3nn(C(C)C)c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1
InChIInChI=1S/C35H36F3N3O3/c1-21(2)41-29-11-7-10-25(16-23-12-14-27(15-13-23)35(36,37)38)30(29)31(40-41)32(42)39-28-19-34(20-28)17-26(18-34)33(43)44-22(3)24-8-5-4-6-9-24/h4-15,21-22,26,28H,16-20H2,1-3H3,(H,39,42)
InChIKeyUAUJBNNDQQPHAS-UHFFFAOYSA-N
XLogP7.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.82
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-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of 1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155390769) is 1-phenylethyl 2-[[1-propan-2-yl-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-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for 1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC(OC(=O)C1CC2(CC(NC(=O)c3nn(C(C)C)c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is UAUJBNNDQQPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O3/c1-21(2)41-29-11-7-10-25(16-23-12-14-27(15-13-23)35(36,37)38)30(29)31(40-41)32(42)39-28-19-34(20-28)17-26(18-34)33(43)44-22(3)24-8-5-4-6-9-24/h4-15,21-22,26,28H,16-20H2,1-3H3,(H,39,42).
What are the key properties of 1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 603.69 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155390769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).