4-[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]butanoic acid

C39H45F3N4O4 — CID 70641956

IUPAC4-[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]butanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(OCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H45F3N4O4/c1-25(2)30-9-8-27(4)34(19-30)35-20-36(50-12-6-7-37(47)48)28(5)17-31(35)24-46(23-29-15-26(3)16-32(18-29)39(40,41)42)38-43-21-33(22-44-38)45-10-13-49-14-11-45/h8-9,15-22,25H,6-7,10-14,23-24H2,1-5H3,(H,47,48)
InChIKeyVBHJUROBEDJWEO-UHFFFAOYSA-N
MW690.81 g/mol
LogP8.50
Rot. Bonds13

About 4-[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]butanoic acid

4-[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]butanoic acid (PubChem CID 70641956) has the molecular formula C39H45F3N4O4 and a molecular weight of 690.81 g/mol. Its IUPAC name is 4-[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]butanoic acid.

Molecular Properties

Compound Name4-[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]butanoic acid
PubChem CID70641956
Molecular FormulaC39H45F3N4O4
Molecular Weight690.81 g/mol
Exact Mass690.34
IUPAC Name4-[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]butanoic acid
SMILESCc1cc(CN(Cc2cc(C)c(OCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C39H45F3N4O4/c1-25(2)30-9-8-27(4)34(19-30)35-20-36(50-12-6-7-37(47)48)28(5)17-31(35)24-46(23-29-15-26(3)16-32(18-29)39(40,41)42)38-43-21-33(22-44-38)45-10-13-49-14-11-45/h8-9,15-22,25H,6-7,10-14,23-24H2,1-5H3,(H,47,48)
InChIKeyVBHJUROBEDJWEO-UHFFFAOYSA-N
XLogP8.50
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 58.50
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 4-[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]butanoic acid?
The IUPAC name of 4-[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]butanoic acid (CID 70641956) is 4-[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]butanoic acid.
What is the SMILES notation for 4-[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]butanoic acid?
The canonical SMILES for 4-[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]butanoic acid is Cc1cc(CN(Cc2cc(C)c(OCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[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]butanoic acid?
The InChIKey is VBHJUROBEDJWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N4O4/c1-25(2)30-9-8-27(4)34(19-30)35-20-36(50-12-6-7-37(47)48)28(5)17-31(35)24-46(23-29-15-26(3)16-32(18-29)39(40,41)42)38-43-21-33(22-44-38)45-10-13-49-14-11-45/h8-9,15-22,25H,6-7,10-14,23-24H2,1-5H3,(H,47,48).
What are the key properties of 4-[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]butanoic acid?
4-[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]butanoic acid has a molecular weight of 690.81 g/mol, XLogP of 8.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]butanoic acid is sourced from PubChem (CID 70641956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).