1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid

C34H40F3NO5 — CID 70914845

IUPAC1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCC2)cc1C1=C(CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C34H40F3NO5/c1-20-13-23(16-25(14-20)34(35,36)37)29-21(2)38(31(41)43-29)19-24-18-32(3,4)12-9-26(24)27-15-22(7-8-28(27)42-5)17-33(30(39)40)10-6-11-33/h7-8,13-16,21,29H,6,9-12,17-19H2,1-5H3,(H,39,40)/t21-,29-/m0/s1
InChIKeyNECJDXSTHAAKFQ-LGGPFLRQSA-N
MW599.69 g/mol
LogP8.37
Rot. Bonds8

About 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid

1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 70914845) has the molecular formula C34H40F3NO5 and a molecular weight of 599.69 g/mol. Its IUPAC name is 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid
PubChem CID70914845
Molecular FormulaC34H40F3NO5
Molecular Weight599.69 g/mol
Exact Mass599.29
IUPAC Name1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCC2)cc1C1=C(CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C34H40F3NO5/c1-20-13-23(16-25(14-20)34(35,36)37)29-21(2)38(31(41)43-29)19-24-18-32(3,4)12-9-26(24)27-15-22(7-8-28(27)42-5)17-33(30(39)40)10-6-11-33/h7-8,13-16,21,29H,6,9-12,17-19H2,1-5H3,(H,39,40)/t21-,29-/m0/s1
InChIKeyNECJDXSTHAAKFQ-LGGPFLRQSA-N
XLogP8.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-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-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid (CID 70914845) is 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-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)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NECJDXSTHAAKFQ-LGGPFLRQSA-N. The full InChI is InChI=1S/C34H40F3NO5/c1-20-13-23(16-25(14-20)34(35,36)37)29-21(2)38(31(41)43-29)19-24-18-32(3,4)12-9-26(24)27-15-22(7-8-28(27)42-5)17-33(30(39)40)10-6-11-33/h7-8,13-16,21,29H,6,9-12,17-19H2,1-5H3,(H,39,40)/t21-,29-/m0/s1.
What are the key properties of 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid?
1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 599.69 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70914845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).