2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid

C26H28F3N3O4 — CID 10174492

IUPAC2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)cc2)nc1
InChIInChI=1S/C26H28F3N3O4/c1-4-18-13-30-24(31-14-18)32(15-19-5-9-22(10-6-19)36-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)35-16-23(33)34/h5-14H,4,15-17H2,1-3H3,(H,33,34)
InChIKeyGDELQRSERUOVLR-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.39
Rot. Bonds11

About 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid (PubChem CID 10174492) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
PubChem CID10174492
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
SMILESCCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)cc2)nc1
InChIInChI=1S/C26H28F3N3O4/c1-4-18-13-30-24(31-14-18)32(15-19-5-9-22(10-6-19)36-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)35-16-23(33)34/h5-14H,4,15-17H2,1-3H3,(H,33,34)
InChIKeyGDELQRSERUOVLR-UHFFFAOYSA-N
XLogP5.39
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid (CID 10174492) is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid is CCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)cc2)nc1.
What is the InChIKey of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
The InChIKey is GDELQRSERUOVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-4-18-13-30-24(31-14-18)32(15-19-5-9-22(10-6-19)36-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)35-16-23(33)34/h5-14H,4,15-17H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid has a molecular weight of 503.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 10174492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).