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]oxyacetic acid

C34H37F6N3O4 — CID 134140475

IUPAC2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetic acid
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCC(=O)O)cn2)CC(C)(C)CC1
InChIInChI=1S/C34H37F6N3O4/c1-20(2)22-6-7-29(46-5)28(12-22)27-8-9-32(3,4)14-23(27)18-43(31-41-15-26(16-42-31)47-19-30(44)45)17-21-10-24(33(35,36)37)13-25(11-21)34(38,39)40/h6-7,10-13,15-16,20H,8-9,14,17-19H2,1-5H3,(H,44,45)
InChIKeyYFTIHBRQFMDJRM-UHFFFAOYSA-N
MW665.68 g/mol
LogP8.78
Rot. Bonds11

About 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]oxyacetic acid

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]oxyacetic acid (PubChem CID 134140475) has the molecular formula C34H37F6N3O4 and a molecular weight of 665.68 g/mol. Its IUPAC name is 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]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetic acid
PubChem CID134140475
Molecular FormulaC34H37F6N3O4
Molecular Weight665.68 g/mol
Exact Mass665.27
IUPAC Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetic acid
SMILESCOc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCC(=O)O)cn2)CC(C)(C)CC1
InChIInChI=1S/C34H37F6N3O4/c1-20(2)22-6-7-29(46-5)28(12-22)27-8-9-32(3,4)14-23(27)18-43(31-41-15-26(16-42-31)47-19-30(44)45)17-21-10-24(33(35,36)37)13-25(11-21)34(38,39)40/h6-7,10-13,15-16,20H,8-9,14,17-19H2,1-5H3,(H,44,45)
InChIKeyYFTIHBRQFMDJRM-UHFFFAOYSA-N
XLogP8.78
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]oxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]oxyacetic acid?
The IUPAC name of 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]oxyacetic acid (CID 134140475) is 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]oxyacetic acid.
What is the SMILES notation for 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]oxyacetic acid?
The canonical SMILES for 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]oxyacetic acid is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCC(=O)O)cn2)CC(C)(C)CC1.
What is the InChIKey of 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]oxyacetic acid?
The InChIKey is YFTIHBRQFMDJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F6N3O4/c1-20(2)22-6-7-29(46-5)28(12-22)27-8-9-32(3,4)14-23(27)18-43(31-41-15-26(16-42-31)47-19-30(44)45)17-21-10-24(33(35,36)37)13-25(11-21)34(38,39)40/h6-7,10-13,15-16,20H,8-9,14,17-19H2,1-5H3,(H,44,45).
What are the key properties of 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]oxyacetic acid?
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]oxyacetic acid has a molecular weight of 665.68 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]oxyacetic acid is sourced from PubChem (CID 134140475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).