4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C38H42F4N4O5 — CID 70646343

IUPAC4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(N2CCOCC2)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C38H42F4N4O5/c1-25(2)28-6-9-35(49-3)34(19-28)33-8-7-31(45-10-13-50-14-11-45)18-29(33)24-46(23-27-15-26(20-39)16-30(17-27)38(40,41)42)37-43-21-32(22-44-37)51-12-4-5-36(47)48/h6-9,15-19,21-22,25H,4-5,10-14,20,23-24H2,1-3H3,(H,47,48)
InChIKeyLRIRKAMGXKYGEY-UHFFFAOYSA-N
MW710.77 g/mol
LogP8.05
Rot. Bonds15

About 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70646343) has the molecular formula C38H42F4N4O5 and a molecular weight of 710.77 g/mol. Its IUPAC name is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
PubChem CID70646343
Molecular FormulaC38H42F4N4O5
Molecular Weight710.77 g/mol
Exact Mass710.31
IUPAC Name4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(N2CCOCC2)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
InChIInChI=1S/C38H42F4N4O5/c1-25(2)28-6-9-35(49-3)34(19-28)33-8-7-31(45-10-13-50-14-11-45)18-29(33)24-46(23-27-15-26(20-39)16-30(17-27)38(40,41)42)37-43-21-32(22-44-37)51-12-4-5-36(47)48/h6-9,15-19,21-22,25H,4-5,10-14,20,23-24H2,1-3H3,(H,47,48)
InChIKeyLRIRKAMGXKYGEY-UHFFFAOYSA-N
XLogP8.05
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70646343) is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(N2CCOCC2)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.
What is the InChIKey of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
The InChIKey is LRIRKAMGXKYGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F4N4O5/c1-25(2)28-6-9-35(49-3)34(19-28)33-8-7-31(45-10-13-50-14-11-45)18-29(33)24-46(23-27-15-26(20-39)16-30(17-27)38(40,41)42)37-43-21-32(22-44-37)51-12-4-5-36(47)48/h6-9,15-19,21-22,25H,4-5,10-14,20,23-24H2,1-3H3,(H,47,48).
What are the key properties of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?
4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 710.77 g/mol, XLogP of 8.05, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70646343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).