6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

C26H16Cl2F3N5O3 — CID 168966418

IUPAC6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C26H16Cl2F3N5O3/c1-12-8-21(13-2-4-14(5-3-13)26(29,30)31)33-20-7-6-16(11-17(12)20)39-22-18(27)9-15(10-19(22)28)36-25(38)34-24(37)23(32)35-36/h2-11H,1H3,(H2,32,35)(H,34,37,38)
InChIKeySTGJYWHNJGGCTK-UHFFFAOYSA-N
MW574.35 g/mol
LogP6.14
Rot. Bonds4

About 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966418) has the molecular formula C26H16Cl2F3N5O3 and a molecular weight of 574.35 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966418
Molecular FormulaC26H16Cl2F3N5O3
Molecular Weight574.35 g/mol
Exact Mass573.06
IUPAC Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C26H16Cl2F3N5O3/c1-12-8-21(13-2-4-14(5-3-13)26(29,30)31)33-20-7-6-16(11-17(12)20)39-22-18(27)9-15(10-19(22)28)36-25(38)34-24(37)23(32)35-36/h2-11H,1H3,(H2,32,35)(H,34,37,38)
InChIKeySTGJYWHNJGGCTK-UHFFFAOYSA-N
XLogP6.14
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.35
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966418) is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1cc(-c2ccc(C(F)(F)F)cc2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is STGJYWHNJGGCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F3N5O3/c1-12-8-21(13-2-4-14(5-3-13)26(29,30)31)33-20-7-6-16(11-17(12)20)39-22-18(27)9-15(10-19(22)28)36-25(38)34-24(37)23(32)35-36/h2-11H,1H3,(H2,32,35)(H,34,37,38).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 574.35 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).