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

C39H45F3N4O4 — CID 70641955

IUPAC5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
SMILESCc1cc(CN(Cc2cc(OCCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H45F3N4O4/c1-26(2)30-9-8-28(4)36(21-30)35-11-10-34(50-14-6-5-7-37(47)48)20-31(35)25-46(24-29-17-27(3)18-32(19-29)39(40,41)42)38-43-22-33(23-44-38)45-12-15-49-16-13-45/h8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3,(H,47,48)
InChIKeySMEXXJLRFJGDOP-UHFFFAOYSA-N
MW690.81 g/mol
LogP8.58
Rot. Bonds14

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

5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid (PubChem CID 70641955) has the molecular formula C39H45F3N4O4 and a molecular weight of 690.81 g/mol. Its IUPAC name is 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
PubChem CID70641955
Molecular FormulaC39H45F3N4O4
Molecular Weight690.81 g/mol
Exact Mass690.34
IUPAC Name5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid
SMILESCc1cc(CN(Cc2cc(OCCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H45F3N4O4/c1-26(2)30-9-8-28(4)36(21-30)35-11-10-34(50-14-6-5-7-37(47)48)20-31(35)25-46(24-29-17-27(3)18-32(19-29)39(40,41)42)38-43-22-33(23-44-38)45-12-15-49-16-13-45/h8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3,(H,47,48)
InChIKeySMEXXJLRFJGDOP-UHFFFAOYSA-N
XLogP8.58
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 58.58
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-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid (CID 70641955) is 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid is Cc1cc(CN(Cc2cc(OCCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
The InChIKey is SMEXXJLRFJGDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N4O4/c1-26(2)30-9-8-28(4)36(21-30)35-11-10-34(50-14-6-5-7-37(47)48)20-31(35)25-46(24-29-17-27(3)18-32(19-29)39(40,41)42)38-43-22-33(23-44-38)45-12-15-49-16-13-45/h8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3,(H,47,48).
What are the key properties of 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid?
5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid has a molecular weight of 690.81 g/mol, XLogP of 8.58, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 70641955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).