2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C24H23F3N4O4 — CID 118307639

IUPAC2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCC(=O)NCCCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C24H23F3N4O4/c1-14-10-17(12-18(11-14)30-23-29-8-6-21(31-23)24(25,26)27)16-4-5-20(19(13-16)22(33)34)35-9-3-7-28-15(2)32/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyRGXFLMIIBPJMNO-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.82
Rot. Bonds9

About 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307639) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307639
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCC(=O)NCCCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C24H23F3N4O4/c1-14-10-17(12-18(11-14)30-23-29-8-6-21(31-23)24(25,26)27)16-4-5-20(19(13-16)22(33)34)35-9-3-7-28-15(2)32/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyRGXFLMIIBPJMNO-UHFFFAOYSA-N
XLogP4.82
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307639) is 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is CC(=O)NCCCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O.
What is the InChIKey of 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is RGXFLMIIBPJMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-14-10-17(12-18(11-14)30-23-29-8-6-21(31-23)24(25,26)27)16-4-5-20(19(13-16)22(33)34)35-9-3-7-28-15(2)32/h4-6,8,10-13H,3,7,9H2,1-2H3,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 488.47 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).