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

C29H29F6N3O3 — CID 174316481

IUPACethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate
SMILESCCOC(=O)C(=CC1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H29F6N3O3/c1-2-41-24(39)19(13-22-4-3-5-23(37-22)18-6-8-20(9-7-18)28(30,31)32)12-21-14-36-15-26(21)16-38(17-26)25(40)27(10-11-27)29(33,34)35/h3-9,12,21,36H,2,10-11,13-17H2,1H3
InChIKeyBMZOSDPZBWWUST-UHFFFAOYSA-N
MW581.56 g/mol
LogP5.19
Rot. Bonds7

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

ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate (PubChem CID 174316481) has the molecular formula C29H29F6N3O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate
PubChem CID174316481
Molecular FormulaC29H29F6N3O3
Molecular Weight581.56 g/mol
Exact Mass581.21
IUPAC Nameethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate
SMILESCCOC(=O)C(=CC1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H29F6N3O3/c1-2-41-24(39)19(13-22-4-3-5-23(37-22)18-6-8-20(9-7-18)28(30,31)32)12-21-14-36-15-26(21)16-38(17-26)25(40)27(10-11-27)29(33,34)35/h3-9,12,21,36H,2,10-11,13-17H2,1H3
InChIKeyBMZOSDPZBWWUST-UHFFFAOYSA-N
XLogP5.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate (CID 174316481) is ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate is CCOC(=O)C(=CC1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2)Cc1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate?
The InChIKey is BMZOSDPZBWWUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O3/c1-2-41-24(39)19(13-22-4-3-5-23(37-22)18-6-8-20(9-7-18)28(30,31)32)12-21-14-36-15-26(21)16-38(17-26)25(40)27(10-11-27)29(33,34)35/h3-9,12,21,36H,2,10-11,13-17H2,1H3.
What are the key properties of ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate?
ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate has a molecular weight of 581.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]-2-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]prop-2-enoate is sourced from PubChem (CID 174316481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).