2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid

C20H18ClFN4O4 — CID 71599624

IUPAC2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCC(=O)O)c2)n1
InChIInChI=1S/C20H18ClFN4O4/c1-29-20-25-18(13-4-7-15(21)16(10-13)30-11-17(27)28)24-19(26-20)23-9-8-12-2-5-14(22)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyYRGATBYAIKZZPQ-UHFFFAOYSA-N
MW432.84 g/mol
LogP3.46
Rot. Bonds9

About 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid

2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid (PubChem CID 71599624) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid
PubChem CID71599624
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Name2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid
SMILESCOc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCC(=O)O)c2)n1
InChIInChI=1S/C20H18ClFN4O4/c1-29-20-25-18(13-4-7-15(21)16(10-13)30-11-17(27)28)24-19(26-20)23-9-8-12-2-5-14(22)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,27,28)(H,23,24,25,26)
InChIKeyYRGATBYAIKZZPQ-UHFFFAOYSA-N
XLogP3.46
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid (CID 71599624) is 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid is COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid?
The InChIKey is YRGATBYAIKZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-29-20-25-18(13-4-7-15(21)16(10-13)30-11-17(27)28)24-19(26-20)23-9-8-12-2-5-14(22)6-3-12/h2-7,10H,8-9,11H2,1H3,(H,27,28)(H,23,24,25,26).
What are the key properties of 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid?
2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid has a molecular weight of 432.84 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 71599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).