4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C110H95F19N12O18S — CID 159110585

About 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 159110585) has the molecular formula C110H95F19N12O18S and a molecular weight of 2266.06 g/mol. Its IUPAC name is 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• PubChem CID: 159110585
• Molecular Formula: C110H95F19N12O18S
• Molecular Weight: 2266.06 g/mol
• Exact Mass: 2264.63
• IUPAC Name: 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)S(C)(=O)=O)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CCC2.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CCC2
• InChI: InChI=1S/C38H34F6N4O6.C36H29F7N4O5.C36H32F6N4O7S/c1-21-14-23(33(49)50)4-6-27(21)22-5-7-31(52-2)28(17-22)29-19-45-34(47-10-12-53-13-11-47)46-30(29)20-48-35(51)54-32(36(48)8-3-9-36)24-15-25(37(39,40)41)18-26(16-24)38(42,43)44;1-18-9-20(31(48)49)3-5-25(18)19-4-6-29(51-2)26(12-19)27-14-44-32(46-15-24(37)16-46)45-28(27)17-47-33(50)52-30(34(47)7-8-34)21-10-22(35(38,39)40)13-23(11-21)36(41,42)43;1-19-12-21(31(47)48)6-8-25(19)20-7-9-29(52-3)26(15-20)27-17-43-32(45(2)54(4,50)51)44-28(27)18-46-33(49)53-30(34(46)10-5-11-34)22-13-23(35(37,38)39)16-24(14-22)36(40,41)42/h4-7,14-19,32H,3,8-13,20H2,1-2H3,(H,49,50);3-6,9-14,24,30H,7-8,15-17H2,1-2H3,(H,48,49);6-9,12-17,30H,5,10-11,18H2,1-4H3,(H,47,48)/t32-;2*30-/m111/s1
• InChIKey: KEKXJWLRGKGJJX-MGELTDDJSA-N
• XLogP: 24.44
• TPSA: 358.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.06
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 159110585) is 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)S(C)(=O)=O)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CCC2.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2.COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCOCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CCC2.

What is the InChIKey of 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

The InChIKey is KEKXJWLRGKGJJX-MGELTDDJSA-N. The full InChI is InChI=1S/C38H34F6N4O6.C36H29F7N4O5.C36H32F6N4O7S/c1-21-14-23(33(49)50)4-6-27(21)22-5-7-31(52-2)28(17-22)29-19-45-34(47-10-12-53-13-11-47)46-30(29)20-48-35(51)54-32(36(48)8-3-9-36)24-15-25(37(39,40)41)18-26(16-24)38(42,43)44;1-18-9-20(31(48)49)3-5-25(18)19-4-6-29(51-2)26(12-19)27-14-44-32(46-15-24(37)16-46)45-28(27)17-47-33(50)52-30(34(47)7-8-34)21-10-22(35(38,39)40)13-23(11-21)36(41,42)43;1-19-12-21(31(47)48)6-8-25(19)20-7-9-29(52-3)26(15-20)27-17-43-32(45(2)54(4,50)51)44-28(27)18-46-33(49)53-30(34(46)10-5-11-34)22-13-23(35(37,38)39)16-24(14-22)36(40,41)42/h4-7,14-19,32H,3,8-13,20H2,1-2H3,(H,49,50);3-6,9-14,24,30H,7-8,15-17H2,1-2H3,(H,48,49);6-9,12-17,30H,5,10-11,18H2,1-4H3,(H,47,48)/t32-;2*30-/m111/s1.

What are the key properties of 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?

4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 2266.06 g/mol, XLogP of 24.44, 25 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid;4-[3-[4-[[(8R)-8-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-7-oxa-5-azaspiro[3.4]octan-5-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 159110585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).