1-[[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]methyl]cyclobutane-1-carboxylic acid

C34H37F6NO5 — CID 70675208

IUPAC1-[[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]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCC2)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/C34H37F6NO5/c1-19-28(21-13-23(33(35,36)37)15-24(14-21)34(38,39)40)46-30(44)41(19)18-22-17-31(2,3)11-8-25(22)26-12-20(6-7-27(26)45-4)16-32(29(42)43)9-5-10-32/h6-7,12-15,19,28H,5,8-11,16-18H2,1-4H3,(H,42,43)/t19-,28-/m0/s1
InChIKeyLPUJYYYBEDHJLH-VKGTZQKMSA-N
MW653.66 g/mol
LogP9.08
Rot. Bonds8

About 1-[[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]methyl]cyclobutane-1-carboxylic acid

1-[[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]methyl]cyclobutane-1-carboxylic acid (PubChem CID 70675208) has the molecular formula C34H37F6NO5 and a molecular weight of 653.66 g/mol. Its IUPAC name is 1-[[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]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[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]methyl]cyclobutane-1-carboxylic acid
PubChem CID70675208
Molecular FormulaC34H37F6NO5
Molecular Weight653.66 g/mol
Exact Mass653.26
IUPAC Name1-[[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]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCC2)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/C34H37F6NO5/c1-19-28(21-13-23(33(35,36)37)15-24(14-21)34(38,39)40)46-30(44)41(19)18-22-17-31(2,3)11-8-25(22)26-12-20(6-7-27(26)45-4)16-32(29(42)43)9-5-10-32/h6-7,12-15,19,28H,5,8-11,16-18H2,1-4H3,(H,42,43)/t19-,28-/m0/s1
InChIKeyLPUJYYYBEDHJLH-VKGTZQKMSA-N
XLogP9.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[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]methyl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[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]methyl]cyclobutane-1-carboxylic acid (CID 70675208) is 1-[[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]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[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]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[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]methyl]cyclobutane-1-carboxylic acid is COc1ccc(CC2(C(=O)O)CCC2)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 1-[[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]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LPUJYYYBEDHJLH-VKGTZQKMSA-N. The full InChI is InChI=1S/C34H37F6NO5/c1-19-28(21-13-23(33(35,36)37)15-24(14-21)34(38,39)40)46-30(44)41(19)18-22-17-31(2,3)11-8-25(22)26-12-20(6-7-27(26)45-4)16-32(29(42)43)9-5-10-32/h6-7,12-15,19,28H,5,8-11,16-18H2,1-4H3,(H,42,43)/t19-,28-/m0/s1.
What are the key properties of 1-[[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]methyl]cyclobutane-1-carboxylic acid?
1-[[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]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 653.66 g/mol, XLogP of 9.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70675208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).