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

C36H39F3N4O4 — CID 70641932

IUPAC2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid
SMILESCc1cc(CN(Cc2cc(OCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H39F3N4O4/c1-23(2)27-6-5-25(4)33(17-27)32-8-7-31(47-22-34(44)45)16-28(32)21-43(20-26-13-24(3)14-29(15-26)36(37,38)39)35-40-18-30(19-41-35)42-9-11-46-12-10-42/h5-8,13-19,23H,9-12,20-22H2,1-4H3,(H,44,45)
InChIKeyLYZUKLNZMGGDSV-UHFFFAOYSA-N
MW648.73 g/mol
LogP7.41
Rot. Bonds11

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

2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid (PubChem CID 70641932) has the molecular formula C36H39F3N4O4 and a molecular weight of 648.73 g/mol. Its IUPAC name is 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid
PubChem CID70641932
Molecular FormulaC36H39F3N4O4
Molecular Weight648.73 g/mol
Exact Mass648.29
IUPAC Name2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid
SMILESCc1cc(CN(Cc2cc(OCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H39F3N4O4/c1-23(2)27-6-5-25(4)33(17-27)32-8-7-31(47-22-34(44)45)16-28(32)21-43(20-26-13-24(3)14-29(15-26)36(37,38)39)35-40-18-30(19-41-35)42-9-11-46-12-10-42/h5-8,13-19,23H,9-12,20-22H2,1-4H3,(H,44,45)
InChIKeyLYZUKLNZMGGDSV-UHFFFAOYSA-N
XLogP7.41
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetic acid
CID 134140475
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
CID 134145995
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 134134664
Methyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]oxyacetate
CID 134136356
2-[3-[[4-(2-Pyridyl)piperazin-1-yl]methyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 129904720
2-[2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic Acid
CID 11327338
2-[2-Ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid
CID 18448270
{4-[((2-Methoxyethyl){4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl}amino)methyl]-2-methylphenoxy}acetic acid
CID 18448287
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641378
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641429
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641474
4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[5-methoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 23641476

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid (CID 70641932) is 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid is Cc1cc(CN(Cc2cc(OCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid?
The InChIKey is LYZUKLNZMGGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N4O4/c1-23(2)27-6-5-25(4)33(17-27)32-8-7-31(47-22-34(44)45)16-28(32)21-43(20-26-13-24(3)14-29(15-26)36(37,38)39)35-40-18-30(19-41-35)42-9-11-46-12-10-42/h5-8,13-19,23H,9-12,20-22H2,1-4H3,(H,44,45).
What are the key properties of 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid?
2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid has a molecular weight of 648.73 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 70641932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).