ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate

C30H31F6N3O3 — CID 170756960

IUPACethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate
SMILESCCOC(=O)C/C(=C\C1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H31F6N3O3/c1-2-42-25(40)14-19(13-23-4-3-5-24(38-23)20-6-8-21(9-7-20)29(31,32)33)12-22-15-37-16-27(22)17-39(18-27)26(41)28(10-11-28)30(34,35)36/h3-9,12,22,37H,2,10-11,13-18H2,1H3/b19-12-
InChIKeyVBKBXYNVGIPHLU-UNOMPAQXSA-N
MW595.58 g/mol
LogP5.58
Rot. Bonds8

About ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate

ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate (PubChem CID 170756960) has the molecular formula C30H31F6N3O3 and a molecular weight of 595.58 g/mol. Its IUPAC name is ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate
PubChem CID170756960
Molecular FormulaC30H31F6N3O3
Molecular Weight595.58 g/mol
Exact Mass595.23
IUPAC Nameethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate
SMILESCCOC(=O)C/C(=C\C1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H31F6N3O3/c1-2-42-25(40)14-19(13-23-4-3-5-24(38-23)20-6-8-21(9-7-20)29(31,32)33)12-22-15-37-16-27(22)17-39(18-27)26(41)28(10-11-28)30(34,35)36/h3-9,12,22,37H,2,10-11,13-18H2,1H3/b19-12-
InChIKeyVBKBXYNVGIPHLU-UNOMPAQXSA-N
XLogP5.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate?
The IUPAC name of ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate (CID 170756960) is ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate?
The canonical SMILES for ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate is CCOC(=O)C/C(=C\C1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate?
The InChIKey is VBKBXYNVGIPHLU-UNOMPAQXSA-N. The full InChI is InChI=1S/C30H31F6N3O3/c1-2-42-25(40)14-19(13-23-4-3-5-24(38-23)20-6-8-21(9-7-20)29(31,32)33)12-22-15-37-16-27(22)17-39(18-27)26(41)28(10-11-28)30(34,35)36/h3-9,12,22,37H,2,10-11,13-18H2,1H3/b19-12-.
What are the key properties of ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate?
ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate has a molecular weight of 595.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-3-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]but-3-enoate is sourced from PubChem (CID 170756960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).