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

C26H22Cl2F3N5O3 — CID 168966420

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

6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966420) has the molecular formula C26H22Cl2F3N5O3 and a molecular weight of 580.39 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
• PubChem CID: 168966420
• Molecular Formula: C26H22Cl2F3N5O3
• Molecular Weight: 580.39 g/mol
• Exact Mass: 579.11
• IUPAC Name: 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
• SMILES: Cc1cc(C2CCC(C(F)(F)F)CC2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
• InChI: InChI=1S/C26H22Cl2F3N5O3/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/h6-11,13-14H,2-5H2,1H3,(H2,32,35)(H,34,37,38)
• InChIKey: LHOHDWLLANLHMO-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.39
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]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)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966420) is 6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]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)cyclohexyl]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)cyclohexyl]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)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?

The InChIKey is LHOHDWLLANLHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5O3/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/h6-11,13-14H,2-5H2,1H3,(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)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?

6-amino-2-[3,5-dichloro-4-[4-methyl-2-[4-(trifluoromethyl)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 580.39 g/mol, XLogP of 6.29, 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)cyclohexyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).