tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate

C42H47F9N4O5 — CID 175990579

IUPACtert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(COC[C@@H]2CN(C(=O)c3cnn(Cc4ccc(F)cc4C(F)(F)F)c3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C1CCC(F)(F)CC1
InChIInChI=1S/C42H47F9N4O5/c1-37(2,3)60-35(57)33-27(7-6-8-31(33)25-11-13-40(44,45)14-12-25)20-59-21-29-19-53(22-39(29)23-54(24-39)36(58)38(4,5)42(49,50)51)34(56)28-16-52-55(18-28)17-26-9-10-30(43)15-32(26)41(46,47)48/h6-10,15-16,18,25,29H,11-14,17,19-24H2,1-5H3/t29-/m0/s1
InChIKeyMWQPVXDXLMWKET-LJAQVGFWSA-N
MW858.84 g/mol
LogP9.04
Rot. Bonds10

About tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate

tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate (PubChem CID 175990579) has the molecular formula C42H47F9N4O5 and a molecular weight of 858.84 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
PubChem CID175990579
Molecular FormulaC42H47F9N4O5
Molecular Weight858.84 g/mol
Exact Mass858.34
IUPAC Nametert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(COC[C@@H]2CN(C(=O)c3cnn(Cc4ccc(F)cc4C(F)(F)F)c3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C1CCC(F)(F)CC1
InChIInChI=1S/C42H47F9N4O5/c1-37(2,3)60-35(57)33-27(7-6-8-31(33)25-11-13-40(44,45)14-12-25)20-59-21-29-19-53(22-39(29)23-54(24-39)36(58)38(4,5)42(49,50)51)34(56)28-16-52-55(18-28)17-26-9-10-30(43)15-32(26)41(46,47)48/h6-10,15-16,18,25,29H,11-14,17,19-24H2,1-5H3/t29-/m0/s1
InChIKeyMWQPVXDXLMWKET-LJAQVGFWSA-N
XLogP9.04
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.84
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
The IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate (CID 175990579) is tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
The canonical SMILES for tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate is CC(C)(C)OC(=O)c1c(COC[C@@H]2CN(C(=O)c3cnn(Cc4ccc(F)cc4C(F)(F)F)c3)CC23CN(C(=O)C(C)(C)C(F)(F)F)C3)cccc1C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
The InChIKey is MWQPVXDXLMWKET-LJAQVGFWSA-N. The full InChI is InChI=1S/C42H47F9N4O5/c1-37(2,3)60-35(57)33-27(7-6-8-31(33)25-11-13-40(44,45)14-12-25)20-59-21-29-19-53(22-39(29)23-54(24-39)36(58)38(4,5)42(49,50)51)34(56)28-16-52-55(18-28)17-26-9-10-30(43)15-32(26)41(46,47)48/h6-10,15-16,18,25,29H,11-14,17,19-24H2,1-5H3/t29-/m0/s1.
What are the key properties of tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate?
tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate has a molecular weight of 858.84 g/mol, XLogP of 9.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluorocyclohexyl)-6-[[(5S)-7-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 175990579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).