methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate

C35H39F6N3O4 — CID 134136356

IUPACmethyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate
SMILESCOC(=O)COc1cnc(N(CC2=C(c3cc(C(C)C)ccc3OC)CCC(C)(C)C2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C35H39F6N3O4/c1-21(2)23-7-8-30(46-5)29(13-23)28-9-10-33(3,4)15-24(28)19-44(32-42-16-27(17-43-32)48-20-31(45)47-6)18-22-11-25(34(36,37)38)14-26(12-22)35(39,40)41/h7-8,11-14,16-17,21H,9-10,15,18-20H2,1-6H3
InChIKeyNKHXEZHYIRJGSE-UHFFFAOYSA-N
MW679.70 g/mol
LogP8.87
Rot. Bonds11

About methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate

methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate (PubChem CID 134136356) has the molecular formula C35H39F6N3O4 and a molecular weight of 679.70 g/mol. Its IUPAC name is methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate
PubChem CID134136356
Molecular FormulaC35H39F6N3O4
Molecular Weight679.70 g/mol
Exact Mass679.28
IUPAC Namemethyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate
SMILESCOC(=O)COc1cnc(N(CC2=C(c3cc(C(C)C)ccc3OC)CCC(C)(C)C2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C35H39F6N3O4/c1-21(2)23-7-8-30(46-5)29(13-23)28-9-10-33(3,4)15-24(28)19-44(32-42-16-27(17-43-32)48-20-31(45)47-6)18-22-11-25(34(36,37)38)14-26(12-22)35(39,40)41/h7-8,11-14,16-17,21H,9-10,15,18-20H2,1-6H3
InChIKeyNKHXEZHYIRJGSE-UHFFFAOYSA-N
XLogP8.87
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate (CID 134136356) is methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate is COC(=O)COc1cnc(N(CC2=C(c3cc(C(C)C)ccc3OC)CCC(C)(C)C2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate?
The InChIKey is NKHXEZHYIRJGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N3O4/c1-21(2)23-7-8-30(46-5)29(13-23)28-9-10-33(3,4)15-24(28)19-44(32-42-16-27(17-43-32)48-20-31(45)47-6)18-22-11-25(34(36,37)38)14-26(12-22)35(39,40)41/h7-8,11-14,16-17,21H,9-10,15,18-20H2,1-6H3.
What are the key properties of methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate?
methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate has a molecular weight of 679.70 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate is sourced from PubChem (CID 134136356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).