tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate

C43H52F4N4O5 — CID 174314626

About tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate

tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate (PubChem CID 174314626) has the molecular formula C43H52F4N4O5 and a molecular weight of 780.90 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate
• PubChem CID: 174314626
• Molecular Formula: C43H52F4N4O5
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.39
• IUPAC Name: tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1c(COCC2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)cccc1C1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C43H52F4N4O5/c1-40(2,3)56-39(54)36-29(7-6-8-34(36)28-11-13-31(14-12-28)43(45,46)47)22-55-23-32-21-49(24-42(32)25-50(26-42)38(53)35-17-41(35,4)5)37(52)30-18-48-51(20-30)19-27-9-15-33(44)16-10-27/h6-10,15-16,18,20,28,31-32,35H,11-14,17,19,21-26H2,1-5H3/t28?,31?,32?,35-/m1/s1
• InChIKey: LEEIEOSDEWRHFY-FXYZNNNSSA-N
• XLogP: 8.03
• TPSA: 93.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate?

The IUPAC name of tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate (CID 174314626) is tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate.

What is the SMILES notation for tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate?

The canonical SMILES for tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate is CC(C)(C)OC(=O)c1c(COCC2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)cccc1C1CCC(C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate?

The InChIKey is LEEIEOSDEWRHFY-FXYZNNNSSA-N. The full InChI is InChI=1S/C43H52F4N4O5/c1-40(2,3)56-39(54)36-29(7-6-8-34(36)28-11-13-31(14-12-28)43(45,46)47)22-55-23-32-21-49(24-42(32)25-50(26-42)38(53)35-17-41(35,4)5)37(52)30-18-48-51(20-30)19-27-9-15-33(44)16-10-27/h6-10,15-16,18,20,28,31-32,35H,11-14,17,19,21-26H2,1-5H3/t28?,31?,32?,35-/m1/s1.

What are the key properties of tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate?

tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate has a molecular weight of 780.90 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoate is sourced from PubChem (CID 174314626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).