2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid

C27H30F3N5O5 — CID 142682960

IUPAC2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H30F3N5O5/c1-26(2,22(36)37)40-21-12-10-20(11-13-21)38-14-3-15-39-25-34-23(33-24(35-25)32-19-8-9-19)31-16-17-4-6-18(7-5-17)27(28,29)30/h4-7,10-13,19H,3,8-9,14-16H2,1-2H3,(H,36,37)(H2,31,32,33,34,35)
InChIKeyNEWPSKWLSYOGJZ-UHFFFAOYSA-N
MW561.56 g/mol
LogP5.17
Rot. Bonds14

About 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid

2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682960) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid
PubChem CID142682960
Molecular FormulaC27H30F3N5O5
Molecular Weight561.56 g/mol
Exact Mass561.22
IUPAC Name2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C27H30F3N5O5/c1-26(2,22(36)37)40-21-12-10-20(11-13-21)38-14-3-15-39-25-34-23(33-24(35-25)32-19-8-9-19)31-16-17-4-6-18(7-5-17)27(28,29)30/h4-7,10-13,19H,3,8-9,14-16H2,1-2H3,(H,36,37)(H2,31,32,33,34,35)
InChIKeyNEWPSKWLSYOGJZ-UHFFFAOYSA-N
XLogP5.17
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid (CID 142682960) is 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NC3CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is NEWPSKWLSYOGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-26(2,22(36)37)40-21-12-10-20(11-13-21)38-14-3-15-39-25-34-23(33-24(35-25)32-19-8-9-19)31-16-17-4-6-18(7-5-17)27(28,29)30/h4-7,10-13,19H,3,8-9,14-16H2,1-2H3,(H,36,37)(H2,31,32,33,34,35).
What are the key properties of 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 561.56 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4-(cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).