4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid

C35H31F8NO5 — CID 77106097

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(F)c2F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H31F8NO5/c1-17-30(19-11-21(34(38,39)40)14-22(12-19)35(41,42)43)49-32(47)44(17)16-20-15-33(2,3)10-9-23(20)26-13-18(5-8-27(26)48-4)24-6-7-25(31(45)46)29(37)28(24)36/h5-8,11-14,17,30H,9-10,15-16H2,1-4H3,(H,45,46)/t17-,30-/m0/s1
InChIKeySVDIZLDLFRVKCN-ZOKDDAQRSA-N
MW697.62 g/mol
LogP9.92
Rot. Bonds7

About 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid

4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid (PubChem CID 77106097) has the molecular formula C35H31F8NO5 and a molecular weight of 697.62 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid
PubChem CID77106097
Molecular FormulaC35H31F8NO5
Molecular Weight697.62 g/mol
Exact Mass697.21
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)c(F)c2F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H31F8NO5/c1-17-30(19-11-21(34(38,39)40)14-22(12-19)35(41,42)43)49-32(47)44(17)16-20-15-33(2,3)10-9-23(20)26-13-18(5-8-27(26)48-4)24-6-7-25(31(45)46)29(37)28(24)36/h5-8,11-14,17,30H,9-10,15-16H2,1-4H3,(H,45,46)/t17-,30-/m0/s1
InChIKeySVDIZLDLFRVKCN-ZOKDDAQRSA-N
XLogP9.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.62
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid (CID 77106097) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid is COc1ccc(-c2ccc(C(=O)O)c(F)c2F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid?
The InChIKey is SVDIZLDLFRVKCN-ZOKDDAQRSA-N. The full InChI is InChI=1S/C35H31F8NO5/c1-17-30(19-11-21(34(38,39)40)14-22(12-19)35(41,42)43)49-32(47)44(17)16-20-15-33(2,3)10-9-23(20)26-13-18(5-8-27(26)48-4)24-6-7-25(31(45)46)29(37)28(24)36/h5-8,11-14,17,30H,9-10,15-16H2,1-4H3,(H,45,46)/t17-,30-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid?
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid has a molecular weight of 697.62 g/mol, XLogP of 9.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 77106097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).