5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid

C35H30F10N2O5 — CID 77106916

IUPAC5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)c(-c2cnc(C(=O)O)c(F)c2)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/C35H30F10N2O5/c1-16-29(17-7-20(33(37,38)39)10-21(8-17)34(40,41)42)52-31(50)47(16)15-19-13-32(2,3)6-5-22(19)24-11-23(25(35(43,44)45)12-27(24)51-4)18-9-26(36)28(30(48)49)46-14-18/h7-12,14,16,29H,5-6,13,15H2,1-4H3,(H,48,49)/t16-,29-/m0/s1
InChIKeyUMGQQUVSQRTQJO-OFJJUDJNSA-N
MW748.61 g/mol
LogP10.20
Rot. Bonds7

About 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid

5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 77106916) has the molecular formula C35H30F10N2O5 and a molecular weight of 748.61 g/mol. Its IUPAC name is 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid
PubChem CID77106916
Molecular FormulaC35H30F10N2O5
Molecular Weight748.61 g/mol
Exact Mass748.20
IUPAC Name5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)c(-c2cnc(C(=O)O)c(F)c2)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/C35H30F10N2O5/c1-16-29(17-7-20(33(37,38)39)10-21(8-17)34(40,41)42)52-31(50)47(16)15-19-13-32(2,3)6-5-22(19)24-11-23(25(35(43,44)45)12-27(24)51-4)18-9-26(36)28(30(48)49)46-14-18/h7-12,14,16,29H,5-6,13,15H2,1-4H3,(H,48,49)/t16-,29-/m0/s1
InChIKeyUMGQQUVSQRTQJO-OFJJUDJNSA-N
XLogP10.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.61
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid (CID 77106916) is 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid is COc1cc(C(F)(F)F)c(-c2cnc(C(=O)O)c(F)c2)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 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is UMGQQUVSQRTQJO-OFJJUDJNSA-N. The full InChI is InChI=1S/C35H30F10N2O5/c1-16-29(17-7-20(33(37,38)39)10-21(8-17)34(40,41)42)52-31(50)47(16)15-19-13-32(2,3)6-5-22(19)24-11-23(25(35(43,44)45)12-27(24)51-4)18-9-26(36)28(30(48)49)46-14-18/h7-12,14,16,29H,5-6,13,15H2,1-4H3,(H,48,49)/t16-,29-/m0/s1.
What are the key properties of 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid?
5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 748.61 g/mol, XLogP of 10.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 77106916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).