tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate

C41H42F6N4O4 — CID 175990542

IUPACtert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(/C=C/C2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)cccc1C1=CCC(F)(F)CC1
InChIInChI=1S/C41H42F6N4O4/c1-37(2,3)55-35(53)33-28(5-4-6-32(33)27-13-15-40(43,44)16-14-27)9-10-30-22-49(23-38(30)24-50(25-38)36(54)39(17-18-39)41(45,46)47)34(52)29-19-48-51(21-29)20-26-7-11-31(42)12-8-26/h4-13,19,21,30H,14-18,20,22-25H2,1-3H3/b10-9+
InChIKeyLQCMQNUGAPDIQA-MDZDMXLPSA-N
MW768.80 g/mol
LogP8.18
Rot. Bonds8

About tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate

tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate (PubChem CID 175990542) has the molecular formula C41H42F6N4O4 and a molecular weight of 768.80 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate
PubChem CID175990542
Molecular FormulaC41H42F6N4O4
Molecular Weight768.80 g/mol
Exact Mass768.31
IUPAC Nametert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(/C=C/C2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)cccc1C1=CCC(F)(F)CC1
InChIInChI=1S/C41H42F6N4O4/c1-37(2,3)55-35(53)33-28(5-4-6-32(33)27-13-15-40(43,44)16-14-27)9-10-30-22-49(23-38(30)24-50(25-38)36(54)39(17-18-39)41(45,46)47)34(52)29-19-48-51(21-29)20-26-7-11-31(42)12-8-26/h4-13,19,21,30H,14-18,20,22-25H2,1-3H3/b10-9+
InChIKeyLQCMQNUGAPDIQA-MDZDMXLPSA-N
XLogP8.18
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.80
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate?
The IUPAC name of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate (CID 175990542) is tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate?
The canonical SMILES for tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate is CC(C)(C)OC(=O)c1c(/C=C/C2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)C2(C(F)(F)F)CC2)C3)cccc1C1=CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate?
The InChIKey is LQCMQNUGAPDIQA-MDZDMXLPSA-N. The full InChI is InChI=1S/C41H42F6N4O4/c1-37(2,3)55-35(53)33-28(5-4-6-32(33)27-13-15-40(43,44)16-14-27)9-10-30-22-49(23-38(30)24-50(25-38)36(54)39(17-18-39)41(45,46)47)34(52)29-19-48-51(21-29)20-26-7-11-31(42)12-8-26/h4-13,19,21,30H,14-18,20,22-25H2,1-3H3/b10-9+.
What are the key properties of tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate?
tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate has a molecular weight of 768.80 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-6-[(E)-2-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-5-yl]ethenyl]benzoate is sourced from PubChem (CID 175990542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).