4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C37H32F6N4O5 — CID 130277938

IUPAC4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(C)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2
InChIInChI=1S/C37H32F6N4O5/c1-19-16-46(17-19)33-44-15-28(27-13-21(5-7-30(27)51-3)26-6-4-22(32(48)49)10-20(26)2)29(45-33)18-47-34(50)52-31(35(47)8-9-35)23-11-24(36(38,39)40)14-25(12-23)37(41,42)43/h4-7,10-15,19,31H,8-9,16-18H2,1-3H3,(H,48,49)/t31-/m1/s1
InChIKeyHNJPPXVXMVDVFD-WJOKGBTCSA-N
MW726.67 g/mol
LogP8.55
Rot. Bonds8

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-methylazetidin-1-yl)pyrimidin-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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 130277938) has the molecular formula C37H32F6N4O5 and a molecular weight of 726.67 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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID130277938
Molecular FormulaC37H32F6N4O5
Molecular Weight726.67 g/mol
Exact Mass726.23
IUPAC Name4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(C)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2
InChIInChI=1S/C37H32F6N4O5/c1-19-16-46(17-19)33-44-15-28(27-13-21(5-7-30(27)51-3)26-6-4-22(32(48)49)10-20(26)2)29(45-33)18-47-34(50)52-31(35(47)8-9-35)23-11-24(36(38,39)40)14-25(12-23)37(41,42)43/h4-7,10-15,19,31H,8-9,16-18H2,1-3H3,(H,48,49)/t31-/m1/s1
InChIKeyHNJPPXVXMVDVFD-WJOKGBTCSA-N
XLogP8.55
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.67
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Related Compounds

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
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118601077
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 88581643
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 25009873
4-[4-methoxy-3-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]phenyl]-3-methylbenzoic acid
CID 118600475
4-[5-[4-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methyl-3-pyridinyl]-3-methylbenzoic acid
CID 162565926
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 24969976
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 74376301
4-[3-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 143505564
4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 123403380
4-[5-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-4-tert-butyl-1,3-thiazol-2-yl]-3-methylbenzoic acid
CID 147568542
7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
CID 123611868

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-methylazetidin-1-yl)pyrimidin-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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 130277938) 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-methylazetidin-1-yl)pyrimidin-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-methylazetidin-1-yl)pyrimidin-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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(C)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2.
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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is HNJPPXVXMVDVFD-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H32F6N4O5/c1-19-16-46(17-19)33-44-15-28(27-13-21(5-7-30(27)51-3)26-6-4-22(32(48)49)10-20(26)2)29(45-33)18-47-34(50)52-31(35(47)8-9-35)23-11-24(36(38,39)40)14-25(12-23)37(41,42)43/h4-7,10-15,19,31H,8-9,16-18H2,1-3H3,(H,48,49)/t31-/m1/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-methylazetidin-1-yl)pyrimidin-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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 726.67 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 130277938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).