4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C35H30F6N4O6 — CID 123566808

IUPAC4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2=O)nc1CN1C(=O)OC(C2=CC(C(F)(F)F)CC(C(F)(F)F)=C2)C1C
InChIInChI=1S/C35H30F6N4O6/c1-17-10-20(31(47)48)4-6-24(17)19-5-7-28(50-3)25(13-19)26-15-42-32(44-9-8-29(44)46)43-27(26)16-45-18(2)30(51-33(45)49)21-11-22(34(36,37)38)14-23(12-21)35(39,40)41/h4-7,10-13,15,18,22,30H,8-9,14,16H2,1-3H3,(H,47,48)
InChIKeyIYMXUJVLQOBCMI-UHFFFAOYSA-N
MW716.64 g/mol
LogP7.27
Rot. Bonds8

About 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 123566808) has the molecular formula C35H30F6N4O6 and a molecular weight of 716.64 g/mol. Its IUPAC name is 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID123566808
Molecular FormulaC35H30F6N4O6
Molecular Weight716.64 g/mol
Exact Mass716.21
IUPAC Name4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2=O)nc1CN1C(=O)OC(C2=CC(C(F)(F)F)CC(C(F)(F)F)=C2)C1C
InChIInChI=1S/C35H30F6N4O6/c1-17-10-20(31(47)48)4-6-24(17)19-5-7-28(50-3)25(13-19)26-15-42-32(44-9-8-29(44)46)43-27(26)16-45-18(2)30(51-33(45)49)21-11-22(34(36,37)38)14-23(12-21)35(39,40)41/h4-7,10-13,15,18,22,30H,8-9,14,16H2,1-3H3,(H,47,48)
InChIKeyIYMXUJVLQOBCMI-UHFFFAOYSA-N
XLogP7.27
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.64
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-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-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 123566808) is 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CCC2=O)nc1CN1C(=O)OC(C2=CC(C(F)(F)F)CC(C(F)(F)F)=C2)C1C.
What is the InChIKey of 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is IYMXUJVLQOBCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F6N4O6/c1-17-10-20(31(47)48)4-6-24(17)19-5-7-28(50-3)25(13-19)26-15-42-32(44-9-8-29(44)46)43-27(26)16-45-18(2)30(51-33(45)49)21-11-22(34(36,37)38)14-23(12-21)35(39,40)41/h4-7,10-13,15,18,22,30H,8-9,14,16H2,1-3H3,(H,47,48).
What are the key properties of 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 716.64 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[5-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-oxoazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 123566808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).