4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C37H32F6N4O6 — CID 88583015

IUPAC4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC2CO3)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H32F6N4O6/c1-18-8-21(33(48)49)4-6-27(18)20-5-7-31(51-3)28(11-20)29-14-44-34(47-15-26-13-25(47)17-52-26)45-30(29)16-46-19(2)32(53-35(46)50)22-9-23(36(38,39)40)12-24(10-22)37(41,42)43/h4-12,14,19,25-26,32H,13,15-17H2,1-3H3,(H,48,49)/t19-,25?,26?,32-/m0/s1
InChIKeyQZTSYHALTGEWKP-HLUFXDCNSA-N
MW742.67 g/mol
LogP7.92
Rot. Bonds8

About 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 88583015) has the molecular formula C37H32F6N4O6 and a molecular weight of 742.67 g/mol. Its IUPAC name is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID88583015
Molecular FormulaC37H32F6N4O6
Molecular Weight742.67 g/mol
Exact Mass742.22
IUPAC Name4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC2CO3)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H32F6N4O6/c1-18-8-21(33(48)49)4-6-27(18)20-5-7-31(51-3)28(11-20)29-14-44-34(47-15-26-13-25(47)17-52-26)45-30(29)16-46-19(2)32(53-35(46)50)22-9-23(36(38,39)40)12-24(10-22)37(41,42)43/h4-12,14,19,25-26,32H,13,15-17H2,1-3H3,(H,48,49)/t19-,25?,26?,32-/m0/s1
InChIKeyQZTSYHALTGEWKP-HLUFXDCNSA-N
XLogP7.92
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.67
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 88583015) is 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC2CO3)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is QZTSYHALTGEWKP-HLUFXDCNSA-N. The full InChI is InChI=1S/C37H32F6N4O6/c1-18-8-21(33(48)49)4-6-27(18)20-5-7-31(51-3)28(11-20)29-14-44-34(47-15-26-13-25(47)17-52-26)45-30(29)16-46-19(2)32(53-35(46)50)22-9-23(36(38,39)40)12-24(10-22)37(41,42)43/h4-12,14,19,25-26,32H,13,15-17H2,1-3H3,(H,48,49)/t19-,25?,26?,32-/m0/s1.
What are the key properties of 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 742.67 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 88583015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).