sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate

C23H19ClF4N3NaO2 — CID 158345400

IUPACsodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate
SMILESCc1cc(-c2nc([O-])nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)n2)ccc1F.[Na+]
InChIInChI=1S/C23H20ClF4N3O2.Na/c1-12-10-14(6-8-17(12)25)19-29-20(31-21(33)30-19)15-11-13(4-7-16(15)24)5-9-18(32)22(2,3)23(26,27)28;/h4,6-8,10-11H,5,9H2,1-3H3,(H,29,30,31,33);/q;+1/p-1
InChIKeyGNOSYZDPGXYQQR-UHFFFAOYSA-M
MW503.86 g/mol
LogP2.47
Rot. Bonds6

About sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate

sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate (PubChem CID 158345400) has the molecular formula C23H19ClF4N3NaO2 and a molecular weight of 503.86 g/mol. Its IUPAC name is sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate.

Molecular Properties

Compound Namesodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate
PubChem CID158345400
Molecular FormulaC23H19ClF4N3NaO2
Molecular Weight503.86 g/mol
Exact Mass503.10
IUPAC Namesodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate
SMILESCc1cc(-c2nc([O-])nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)n2)ccc1F.[Na+]
InChIInChI=1S/C23H20ClF4N3O2.Na/c1-12-10-14(6-8-17(12)25)19-29-20(31-21(33)30-19)15-11-13(4-7-16(15)24)5-9-18(32)22(2,3)23(26,27)28;/h4,6-8,10-11H,5,9H2,1-3H3,(H,29,30,31,33);/q;+1/p-1
InChIKeyGNOSYZDPGXYQQR-UHFFFAOYSA-M
XLogP2.47
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.86
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate?
The IUPAC name of sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate (CID 158345400) is sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate.
What is the SMILES notation for sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate?
The canonical SMILES for sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate is Cc1cc(-c2nc([O-])nc(-c3cc(CCC(=O)C(C)(C)C(F)(F)F)ccc3Cl)n2)ccc1F.[Na+].
What is the InChIKey of sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate?
The InChIKey is GNOSYZDPGXYQQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20ClF4N3O2.Na/c1-12-10-14(6-8-17(12)25)19-29-20(31-21(33)30-19)15-11-13(4-7-16(15)24)5-9-18(32)22(2,3)23(26,27)28;/h4,6-8,10-11H,5,9H2,1-3H3,(H,29,30,31,33);/q;+1/p-1.
What are the key properties of sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate?
sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate has a molecular weight of 503.86 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-6-(4-fluoro-3-methylphenyl)-1,3,5-triazin-2-olate is sourced from PubChem (CID 158345400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).