2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid

C25H26F3N3O4 — CID 18448270

IUPAC2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid
SMILESCCc1cc(CN(CCOC)c2nccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C25H26F3N3O4/c1-3-18-14-17(4-9-22(18)35-16-23(32)33)15-31(12-13-34-2)24-29-11-10-21(30-24)19-5-7-20(8-6-19)25(26,27)28/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,32,33)
InChIKeyUVNNBABQBZZBNO-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.84
Rot. Bonds11

About 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid

2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid (PubChem CID 18448270) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid
PubChem CID18448270
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid
SMILESCCc1cc(CN(CCOC)c2nccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C25H26F3N3O4/c1-3-18-14-17(4-9-22(18)35-16-23(32)33)15-31(12-13-34-2)24-29-11-10-21(30-24)19-5-7-20(8-6-19)25(26,27)28/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,32,33)
InChIKeyUVNNBABQBZZBNO-UHFFFAOYSA-N
XLogP4.84
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid (CID 18448270) is 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid is CCc1cc(CN(CCOC)c2nccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid?
The InChIKey is UVNNBABQBZZBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-3-18-14-17(4-9-22(18)35-16-23(32)33)15-31(12-13-34-2)24-29-11-10-21(30-24)19-5-7-20(8-6-19)25(26,27)28/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid?
2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid has a molecular weight of 489.49 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18448270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).