4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid

C37H38F6N2O5 — CID 77105496

IUPAC4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C(C)C)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/C37H38F6N2O5/c1-19(2)29-13-21(33(46)47)7-8-27(29)23-14-30(32(49-6)44-17-23)28-9-10-35(4,5)16-24(28)18-45-20(3)31(50-34(45)48)22-11-25(36(38,39)40)15-26(12-22)37(41,42)43/h7-8,11-15,17,19-20,31H,9-10,16,18H2,1-6H3,(H,46,47)/t20-,31-/m0/s1
InChIKeyMEQFCGRHVUBUPH-GEFUHLBYSA-N
MW704.71 g/mol
LogP10.16
Rot. Bonds8

About 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid

4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid (PubChem CID 77105496) has the molecular formula C37H38F6N2O5 and a molecular weight of 704.71 g/mol. Its IUPAC name is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid
PubChem CID77105496
Molecular FormulaC37H38F6N2O5
Molecular Weight704.71 g/mol
Exact Mass704.27
IUPAC Name4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C(C)C)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/C37H38F6N2O5/c1-19(2)29-13-21(33(46)47)7-8-27(29)23-14-30(32(49-6)44-17-23)28-9-10-35(4,5)16-24(28)18-45-20(3)31(50-34(45)48)22-11-25(36(38,39)40)15-26(12-22)37(41,42)43/h7-8,11-15,17,19-20,31H,9-10,16,18H2,1-6H3,(H,46,47)/t20-,31-/m0/s1
InChIKeyMEQFCGRHVUBUPH-GEFUHLBYSA-N
XLogP10.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid?
The IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid (CID 77105496) is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C(C)C)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-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid?
The InChIKey is MEQFCGRHVUBUPH-GEFUHLBYSA-N. The full InChI is InChI=1S/C37H38F6N2O5/c1-19(2)29-13-21(33(46)47)7-8-27(29)23-14-30(32(49-6)44-17-23)28-9-10-35(4,5)16-24(28)18-45-20(3)31(50-34(45)48)22-11-25(36(38,39)40)15-26(12-22)37(41,42)43/h7-8,11-15,17,19-20,31H,9-10,16,18H2,1-6H3,(H,46,47)/t20-,31-/m0/s1.
What are the key properties of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid?
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid has a molecular weight of 704.71 g/mol, XLogP of 10.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 77105496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).