methyl N-[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]-N-methylcarbamate

C31H34F6N2O5 — CID 89052313

IUPACmethyl N-[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]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C31H34F6N2O5/c1-17-26(18-11-20(30(32,33)34)13-21(12-18)31(35,36)37)44-28(41)39(17)16-19-15-29(2,3)10-9-23(19)24-14-22(7-8-25(24)42-5)38(4)27(40)43-6/h7-8,11-14,17,26H,9-10,15-16H2,1-6H3/t17-,26-/m0/s1
InChIKeyUBWWOFBYWMUACU-QLXKLKPCSA-N
MW628.61 g/mol
LogP8.48
Rot. Bonds6

About methyl N-[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]-N-methylcarbamate

methyl N-[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]-N-methylcarbamate (PubChem CID 89052313) has the molecular formula C31H34F6N2O5 and a molecular weight of 628.61 g/mol. Its IUPAC name is methyl N-[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]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[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]-N-methylcarbamate
PubChem CID89052313
Molecular FormulaC31H34F6N2O5
Molecular Weight628.61 g/mol
Exact Mass628.24
IUPAC Namemethyl N-[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]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C31H34F6N2O5/c1-17-26(18-11-20(30(32,33)34)13-21(12-18)31(35,36)37)44-28(41)39(17)16-19-15-29(2,3)10-9-23(19)24-14-22(7-8-25(24)42-5)38(4)27(40)43-6/h7-8,11-14,17,26H,9-10,15-16H2,1-6H3/t17-,26-/m0/s1
InChIKeyUBWWOFBYWMUACU-QLXKLKPCSA-N
XLogP8.48
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl N-[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]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[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]-N-methylcarbamate?
The IUPAC name of methyl N-[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]-N-methylcarbamate (CID 89052313) is methyl N-[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]-N-methylcarbamate.
What is the SMILES notation for methyl N-[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]-N-methylcarbamate?
The canonical SMILES for methyl N-[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]-N-methylcarbamate is COC(=O)N(C)c1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1.
What is the InChIKey of methyl N-[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]-N-methylcarbamate?
The InChIKey is UBWWOFBYWMUACU-QLXKLKPCSA-N. The full InChI is InChI=1S/C31H34F6N2O5/c1-17-26(18-11-20(30(32,33)34)13-21(12-18)31(35,36)37)44-28(41)39(17)16-19-15-29(2,3)10-9-23(19)24-14-22(7-8-25(24)42-5)38(4)27(40)43-6/h7-8,11-14,17,26H,9-10,15-16H2,1-6H3/t17-,26-/m0/s1.
What are the key properties of methyl N-[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]-N-methylcarbamate?
methyl N-[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]-N-methylcarbamate has a molecular weight of 628.61 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[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]-N-methylcarbamate is sourced from PubChem (CID 89052313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).