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

C34H30F6N4O6S2 — CID 147568542

IUPAC4-[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
SMILESCc1cc(C(=O)O)ccc1-c1nc(C(C)(C)C)c(-c2cnc(S(C)(=O)=O)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C23CC3)s1
InChIInChI=1S/C34H30F6N4O6S2/c1-16-10-17(28(45)46)6-7-21(16)27-43-25(31(2,3)4)24(51-27)22-14-41-29(52(5,48)49)42-23(22)15-44-30(47)50-26(32(44)8-9-32)18-11-19(33(35,36)37)13-20(12-18)34(38,39)40/h6-7,10-14,26H,8-9,15H2,1-5H3,(H,45,46)/t26-/m1/s1
InChIKeyFUBCGEZFSKGEJJ-AREMUKBSSA-N
MW768.76 g/mol
LogP8.24
Rot. Bonds7

About 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

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 (PubChem CID 147568542) has the molecular formula C34H30F6N4O6S2 and a molecular weight of 768.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID147568542
Molecular FormulaC34H30F6N4O6S2
Molecular Weight768.76 g/mol
Exact Mass768.15
IUPAC Name4-[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
SMILESCc1cc(C(=O)O)ccc1-c1nc(C(C)(C)C)c(-c2cnc(S(C)(=O)=O)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C23CC3)s1
InChIInChI=1S/C34H30F6N4O6S2/c1-16-10-17(28(45)46)6-7-21(16)27-43-25(31(2,3)4)24(51-27)22-14-41-29(52(5,48)49)42-23(22)15-44-30(47)50-26(32(44)8-9-32)18-11-19(33(35,36)37)13-20(12-18)34(38,39)40/h6-7,10-14,26H,8-9,15H2,1-5H3,(H,45,46)/t26-/m1/s1
InChIKeyFUBCGEZFSKGEJJ-AREMUKBSSA-N
XLogP8.24
TPSA139.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.76
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 130277938
4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfonylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 24969099
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
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
(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
CID 90248790
7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
CID 130277723
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-[[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-[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-[5-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028866
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-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 71526553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)O)ccc1-c1nc(C(C)(C)C)c(-c2cnc(S(C)(=O)=O)nc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C23CC3)s1.
What is the InChIKey of 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?
The InChIKey is FUBCGEZFSKGEJJ-AREMUKBSSA-N. The full InChI is InChI=1S/C34H30F6N4O6S2/c1-16-10-17(28(45)46)6-7-21(16)27-43-25(31(2,3)4)24(51-27)22-14-41-29(52(5,48)49)42-23(22)15-44-30(47)50-26(32(44)8-9-32)18-11-19(33(35,36)37)13-20(12-18)34(38,39)40/h6-7,10-14,26H,8-9,15H2,1-5H3,(H,45,46)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 768.76 g/mol, XLogP of 8.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147568542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).