2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid

C22H26F3N3O4 — CID 143505333

IUPAC2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ccc(CC(=O)O)cn2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O4/c1-3-5-15-17(8-7-16(20(15)31)21(26)22(23,24)25)32-11-4-10-28(2)18-9-6-14(13-27-18)12-19(29)30/h6-9,13,26,31H,3-5,10-12H2,1-2H3,(H,29,30)/b26-21-
InChIKeyXIOHNEMHCZEOMA-QLYXXIJNSA-N
MW453.46 g/mol
LogP4.20
Rot. Bonds11

About 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid

2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid (PubChem CID 143505333) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
PubChem CID143505333
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ccc(CC(=O)O)cn2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C22H26F3N3O4/c1-3-5-15-17(8-7-16(20(15)31)21(26)22(23,24)25)32-11-4-10-28(2)18-9-6-14(13-27-18)12-19(29)30/h6-9,13,26,31H,3-5,10-12H2,1-2H3,(H,29,30)/b26-21-
InChIKeyXIOHNEMHCZEOMA-QLYXXIJNSA-N
XLogP4.20
TPSA106.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
CID 143505309
3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol
CID 162583331
methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505377
ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505405
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
CID 136612816
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
5-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-2,1-benzoxazol-6-yl]oxy]propyl]amino]pyrazine-2-carboxylic acid
CID 69405284
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid (CID 143505333) is 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid is [H]/N=C(/c1ccc(OCCCN(C)c2ccc(CC(=O)O)cn2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid?
The InChIKey is XIOHNEMHCZEOMA-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-3-5-15-17(8-7-16(20(15)31)21(26)22(23,24)25)32-11-4-10-28(2)18-9-6-14(13-27-18)12-19(29)30/h6-9,13,26,31H,3-5,10-12H2,1-2H3,(H,29,30)/b26-21-.
What are the key properties of 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid?
2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid has a molecular weight of 453.46 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid is sourced from PubChem (CID 143505333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).