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

C35H34F6N2O5 — CID 77105897

IUPAC4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid
SMILESCOc1cnc(-c2ccc(C(=O)O)cc2C)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/C35H34F6N2O5/c1-18-10-20(31(44)45)6-7-25(18)28-14-27(29(47-5)16-42-28)26-8-9-33(3,4)15-22(26)17-43-19(2)30(48-32(43)46)21-11-23(34(36,37)38)13-24(12-21)35(39,40)41/h6-7,10-14,16,19,30H,8-9,15,17H2,1-5H3,(H,44,45)/t19-,30-/m0/s1
InChIKeyBAPQOSUMXAEYFV-ADSBAMQRSA-N
MW676.65 g/mol
LogP9.35
Rot. Bonds7

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

4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid (PubChem CID 77105897) has the molecular formula C35H34F6N2O5 and a molecular weight of 676.65 g/mol. Its IUPAC name is 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid
PubChem CID77105897
Molecular FormulaC35H34F6N2O5
Molecular Weight676.65 g/mol
Exact Mass676.24
IUPAC Name4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid
SMILESCOc1cnc(-c2ccc(C(=O)O)cc2C)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/C35H34F6N2O5/c1-18-10-20(31(44)45)6-7-25(18)28-14-27(29(47-5)16-42-28)26-8-9-33(3,4)15-22(26)17-43-19(2)30(48-32(43)46)21-11-23(34(36,37)38)13-24(12-21)35(39,40)41/h6-7,10-14,16,19,30H,8-9,15,17H2,1-5H3,(H,44,45)/t19-,30-/m0/s1
InChIKeyBAPQOSUMXAEYFV-ADSBAMQRSA-N
XLogP9.35
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid (CID 77105897) is 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid is COc1cnc(-c2ccc(C(=O)O)cc2C)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-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid?
The InChIKey is BAPQOSUMXAEYFV-ADSBAMQRSA-N. The full InChI is InChI=1S/C35H34F6N2O5/c1-18-10-20(31(44)45)6-7-25(18)28-14-27(29(47-5)16-42-28)26-8-9-33(3,4)15-22(26)17-43-19(2)30(48-32(43)46)21-11-23(34(36,37)38)13-24(12-21)35(39,40)41/h6-7,10-14,16,19,30H,8-9,15,17H2,1-5H3,(H,44,45)/t19-,30-/m0/s1.
What are the key properties of 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid?
4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid has a molecular weight of 676.65 g/mol, XLogP of 9.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 77105897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).