4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid

C38H40F6N4O5 — CID 86626899

IUPAC4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(OCCCC(=O)O)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C38H40F6N4O5/c1-24(2)26-6-9-34(51-3)33(18-26)32-8-7-28(37(39,40)41)17-27(32)23-48(36-45-20-30(21-46-36)47-10-13-52-14-11-47)22-25-15-29(38(42,43)44)19-31(16-25)53-12-4-5-35(49)50/h6-9,15-21,24H,4-5,10-14,22-23H2,1-3H3,(H,49,50)
InChIKeyBFYGNNYKNGLPAI-UHFFFAOYSA-N
MW746.75 g/mol
LogP8.60
Rot. Bonds14

About 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid

4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 86626899) has the molecular formula C38H40F6N4O5 and a molecular weight of 746.75 g/mol. Its IUPAC name is 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID86626899
Molecular FormulaC38H40F6N4O5
Molecular Weight746.75 g/mol
Exact Mass746.29
IUPAC Name4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(OCCCC(=O)O)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
InChIInChI=1S/C38H40F6N4O5/c1-24(2)26-6-9-34(51-3)33(18-26)32-8-7-28(37(39,40)41)17-27(32)23-48(36-45-20-30(21-46-36)47-10-13-52-14-11-47)22-25-15-29(38(42,43)44)19-31(16-25)53-12-4-5-35(49)50/h6-9,15-21,24H,4-5,10-14,22-23H2,1-3H3,(H,49,50)
InChIKeyBFYGNNYKNGLPAI-UHFFFAOYSA-N
XLogP8.60
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.75
LogP ≤ 58.60
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-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid (CID 86626899) is 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(OCCCC(=O)O)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.
What is the InChIKey of 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is BFYGNNYKNGLPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6N4O5/c1-24(2)26-6-9-34(51-3)33(18-26)32-8-7-28(37(39,40)41)17-27(32)23-48(36-45-20-30(21-46-36)47-10-13-52-14-11-47)22-25-15-29(38(42,43)44)19-31(16-25)53-12-4-5-35(49)50/h6-9,15-21,24H,4-5,10-14,22-23H2,1-3H3,(H,49,50).
What are the key properties of 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid?
4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 746.75 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 86626899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).