methyl 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]cyclopentane-1-carboxylate

C36H41F6NO5 — CID 70675339

IUPACmethyl 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]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)CCCC1
InChIInChI=1S/C36H41F6NO5/c1-21-30(23-15-25(35(37,38)39)17-26(16-23)36(40,41)42)48-32(45)43(21)20-24-19-33(2,3)13-10-27(24)28-14-22(8-9-29(28)46-4)18-34(31(44)47-5)11-6-7-12-34/h8-9,14-17,21,30H,6-7,10-13,18-20H2,1-5H3/t21-,30-/m0/s1
InChIKeyCDZPGALPWXGWOV-JRPXNJEYSA-N
MW681.71 g/mol
LogP9.55
Rot. Bonds8

About methyl 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]cyclopentane-1-carboxylate

methyl 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]cyclopentane-1-carboxylate (PubChem CID 70675339) has the molecular formula C36H41F6NO5 and a molecular weight of 681.71 g/mol. Its IUPAC name is methyl 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]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 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]cyclopentane-1-carboxylate
PubChem CID70675339
Molecular FormulaC36H41F6NO5
Molecular Weight681.71 g/mol
Exact Mass681.29
IUPAC Namemethyl 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]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)CCCC1
InChIInChI=1S/C36H41F6NO5/c1-21-30(23-15-25(35(37,38)39)17-26(16-23)36(40,41)42)48-32(45)43(21)20-24-19-33(2,3)13-10-27(24)28-14-22(8-9-29(28)46-4)18-34(31(44)47-5)11-6-7-12-34/h8-9,14-17,21,30H,6-7,10-13,18-20H2,1-5H3/t21-,30-/m0/s1
InChIKeyCDZPGALPWXGWOV-JRPXNJEYSA-N
XLogP9.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.71
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 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]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]cyclopentane-1-carboxylate?
The IUPAC name of methyl 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]cyclopentane-1-carboxylate (CID 70675339) is methyl 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]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 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]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 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]cyclopentane-1-carboxylate is COC(=O)C1(Cc2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)CCCC1.
What is the InChIKey of methyl 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]cyclopentane-1-carboxylate?
The InChIKey is CDZPGALPWXGWOV-JRPXNJEYSA-N. The full InChI is InChI=1S/C36H41F6NO5/c1-21-30(23-15-25(35(37,38)39)17-26(16-23)36(40,41)42)48-32(45)43(21)20-24-19-33(2,3)13-10-27(24)28-14-22(8-9-29(28)46-4)18-34(31(44)47-5)11-6-7-12-34/h8-9,14-17,21,30H,6-7,10-13,18-20H2,1-5H3/t21-,30-/m0/s1.
What are the key properties of methyl 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]cyclopentane-1-carboxylate?
methyl 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]cyclopentane-1-carboxylate has a molecular weight of 681.71 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]cyclopentane-1-carboxylate is sourced from PubChem (CID 70675339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).