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

C25H15Cl2F3N6O3 — CID 168966456

IUPAC6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2ccnc(C(F)(F)F)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H15Cl2F3N6O3/c1-11-6-19(12-4-5-32-20(7-12)25(28,29)30)33-18-3-2-14(10-15(11)18)39-21-16(26)8-13(9-17(21)27)36-24(38)34-23(37)22(31)35-36/h2-10H,1H3,(H2,31,35)(H,34,37,38)
InChIKeyDCCMFHSILYTHRJ-UHFFFAOYSA-N
MW575.33 g/mol
LogP5.54
Rot. Bonds4

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

6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966456) has the molecular formula C25H15Cl2F3N6O3 and a molecular weight of 575.33 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966456
Molecular FormulaC25H15Cl2F3N6O3
Molecular Weight575.33 g/mol
Exact Mass574.05
IUPAC Name6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(-c2ccnc(C(F)(F)F)c2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H15Cl2F3N6O3/c1-11-6-19(12-4-5-32-20(7-12)25(28,29)30)33-18-3-2-14(10-15(11)18)39-21-16(26)8-13(9-17(21)27)36-24(38)34-23(37)22(31)35-36/h2-10H,1H3,(H2,31,35)(H,34,37,38)
InChIKeyDCCMFHSILYTHRJ-UHFFFAOYSA-N
XLogP5.54
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.33
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]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-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966456) is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]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-[2-(trifluoromethyl)-4-pyridinyl]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-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1cc(-c2ccnc(C(F)(F)F)c2)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-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is DCCMFHSILYTHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F3N6O3/c1-11-6-19(12-4-5-32-20(7-12)25(28,29)30)33-18-3-2-14(10-15(11)18)39-21-16(26)8-13(9-17(21)27)36-24(38)34-23(37)22(31)35-36/h2-10H,1H3,(H2,31,35)(H,34,37,38).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 575.33 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).