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

C34H34F3N3O3 — CID 155390708

IUPAC1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCCn1nc(C(=O)NC2CC3(C2)CC(C(=O)OC(C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C34H34F3N3O3/c1-3-40-28-11-7-10-24(16-22-12-14-26(15-13-22)34(35,36)37)29(28)30(39-40)31(41)38-27-19-33(20-27)17-25(18-33)32(42)43-21(2)23-8-5-4-6-9-23/h4-15,21,25,27H,3,16-20H2,1-2H3,(H,38,41)
InChIKeyUCQFJTXHPUTLJI-UHFFFAOYSA-N
MW589.66 g/mol
LogP7.26
Rot. Bonds8

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

1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155390708) has the molecular formula C34H34F3N3O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155390708
Molecular FormulaC34H34F3N3O3
Molecular Weight589.66 g/mol
Exact Mass589.26
IUPAC Name1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCCn1nc(C(=O)NC2CC3(C2)CC(C(=O)OC(C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C34H34F3N3O3/c1-3-40-28-11-7-10-24(16-22-12-14-26(15-13-22)34(35,36)37)29(28)30(39-40)31(41)38-27-19-33(20-27)17-25(18-33)32(42)43-21(2)23-8-5-4-6-9-23/h4-15,21,25,27H,3,16-20H2,1-2H3,(H,38,41)
InChIKeyUCQFJTXHPUTLJI-UHFFFAOYSA-N
XLogP7.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 172468000
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CID 166176801
CID 166176801
CID 71588270
CID 71588270
CID 58124310
CID 58124310
CID 58124700
CID 58124700
CID 58138876
CID 58138876
CID 66951656
CID 66951656
CID 68427820
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CID 68894333
CID 68894333

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of 1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155390708) is 1-phenylethyl 2-[[1-ethyl-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-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for 1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CCn1nc(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-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is UCQFJTXHPUTLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O3/c1-3-40-28-11-7-10-24(16-22-12-14-26(15-13-22)34(35,36)37)29(28)30(39-40)31(41)38-27-19-33(20-27)17-25(18-33)32(42)43-21(2)23-8-5-4-6-9-23/h4-15,21,25,27H,3,16-20H2,1-2H3,(H,38,41).
What are the key properties of 1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
1-phenylethyl 2-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 589.66 g/mol, XLogP of 7.26, 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-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155390708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).