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

C40H47F3N4O4 — CID 70641957

IUPAC5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(OCCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C40H47F3N4O4/c1-26(2)31-10-9-28(4)35(20-31)36-21-37(51-13-7-6-8-38(48)49)29(5)18-32(36)25-47(24-30-16-27(3)17-33(19-30)40(41,42)43)39-44-22-34(23-45-39)46-11-14-50-15-12-46/h9-10,16-23,26H,6-8,11-15,24-25H2,1-5H3,(H,48,49)
InChIKeyIKPGAHKKMHMMBP-UHFFFAOYSA-N
MW704.83 g/mol
LogP8.89
Rot. Bonds14

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

5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid (PubChem CID 70641957) has the molecular formula C40H47F3N4O4 and a molecular weight of 704.83 g/mol. Its IUPAC name is 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
PubChem CID70641957
Molecular FormulaC40H47F3N4O4
Molecular Weight704.83 g/mol
Exact Mass704.35
IUPAC Name5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(OCCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C40H47F3N4O4/c1-26(2)31-10-9-28(4)35(20-31)36-21-37(51-13-7-6-8-38(48)49)29(5)18-32(36)25-47(24-30-16-27(3)17-33(19-30)40(41,42)43)39-44-22-34(23-45-39)46-11-14-50-15-12-46/h9-10,16-23,26H,6-8,11-15,24-25H2,1-5H3,(H,48,49)
InChIKeyIKPGAHKKMHMMBP-UHFFFAOYSA-N
XLogP8.89
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid (CID 70641957) is 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid is Cc1cc(CN(Cc2cc(C)c(OCCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The InChIKey is IKPGAHKKMHMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N4O4/c1-26(2)31-10-9-28(4)35(20-31)36-21-37(51-13-7-6-8-38(48)49)29(5)18-32(36)25-47(24-30-16-27(3)17-33(19-30)40(41,42)43)39-44-22-34(23-45-39)46-11-14-50-15-12-46/h9-10,16-23,26H,6-8,11-15,24-25H2,1-5H3,(H,48,49).
What are the key properties of 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid has a molecular weight of 704.83 g/mol, XLogP of 8.89, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 70641957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).