methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate

C49H56F6N6O9 — CID 170758468

About methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate

methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate (PubChem CID 170758468) has the molecular formula C49H56F6N6O9 and a molecular weight of 987.01 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate
• PubChem CID: 170758468
• Molecular Formula: C49H56F6N6O9
• Molecular Weight: 987.01 g/mol
• Exact Mass: 986.40
• IUPAC Name: methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate
• SMILES: COC(=O)c1ccc(C2CCN(C(=O)[C@@H](NC(=O)[C@@H]3CN(C(=O)c4cnn(Cc5ccc(C(F)(F)F)cc5)c4)CC34CN(C(=O)C3(C(F)(F)F)CC3)C4)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cc1O
• InChI: InChI=1S/C49H56F6N6O9/c1-29(69-27-45-13-9-35(10-14-45)70-28-45)39(42(65)58-17-11-31(12-18-58)32-5-8-36(38(62)19-32)43(66)68-2)57-40(63)37-23-59(24-46(37)25-60(26-46)44(67)47(15-16-47)49(53,54)55)41(64)33-20-56-61(22-33)21-30-3-6-34(7-4-30)48(50,51)52/h3-8,19-20,22,29,31,35,37,39,62H,9-18,21,23-28H2,1-2H3,(H,57,63)/t29-,35?,37+,39+,45?/m1/s1
• InChIKey: FEHCVHYHMPQKCK-CPTSVJTISA-N
• XLogP: 5.94
• TPSA: 172.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.01
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate?

The IUPAC name of methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate (CID 170758468) is methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate.

What is the SMILES notation for methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate?

The canonical SMILES for methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)[C@@H](NC(=O)[C@@H]3CN(C(=O)c4cnn(Cc5ccc(C(F)(F)F)cc5)c4)CC34CN(C(=O)C3(C(F)(F)F)CC3)C4)[C@@H](C)OCC34CCC(CC3)OC4)CC2)cc1O.

What is the InChIKey of methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate?

The InChIKey is FEHCVHYHMPQKCK-CPTSVJTISA-N. The full InChI is InChI=1S/C49H56F6N6O9/c1-29(69-27-45-13-9-35(10-14-45)70-28-45)39(42(65)58-17-11-31(12-18-58)32-5-8-36(38(62)19-32)43(66)68-2)57-40(63)37-23-59(24-46(37)25-60(26-46)44(67)47(15-16-47)49(53,54)55)41(64)33-20-56-61(22-33)21-30-3-6-34(7-4-30)48(50,51)52/h3-8,19-20,22,29,31,35,37,39,62H,9-18,21,23-28H2,1-2H3,(H,57,63)/t29-,35?,37+,39+,45?/m1/s1.

What are the key properties of methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate?

methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate has a molecular weight of 987.01 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-4-[1-[(2S,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-2-[[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]butanoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 170758468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).