6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

C25H21Cl2F2N5O3 — CID 168966460

IUPAC6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(C2CCC(F)(F)CC2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H21Cl2F2N5O3/c1-12-8-20(13-4-6-25(28,29)7-5-13)31-19-3-2-15(11-16(12)19)37-21-17(26)9-14(10-18(21)27)34-24(36)32-23(35)22(30)33-34/h2-3,8-11,13H,4-7H2,1H3,(H2,30,33)(H,32,35,36)
InChIKeyXAFZITCDYHDFQF-UHFFFAOYSA-N
MW548.38 g/mol
LogP5.75
Rot. Bonds4

About 6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 168966460) has the molecular formula C25H21Cl2F2N5O3 and a molecular weight of 548.38 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
PubChem CID168966460
Molecular FormulaC25H21Cl2F2N5O3
Molecular Weight548.38 g/mol
Exact Mass547.10
IUPAC Name6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
SMILESCc1cc(C2CCC(F)(F)CC2)nc2ccc(Oc3c(Cl)cc(-n4nc(N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C25H21Cl2F2N5O3/c1-12-8-20(13-4-6-25(28,29)7-5-13)31-19-3-2-15(11-16(12)19)37-21-17(26)9-14(10-18(21)27)34-24(36)32-23(35)22(30)33-34/h2-3,8-11,13H,4-7H2,1H3,(H2,30,33)(H,32,35,36)
InChIKeyXAFZITCDYHDFQF-UHFFFAOYSA-N
XLogP5.75
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 55.75
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-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione (CID 168966460) is 6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is Cc1cc(C2CCC(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-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is XAFZITCDYHDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2N5O3/c1-12-8-20(13-4-6-25(28,29)7-5-13)31-19-3-2-15(11-16(12)19)37-21-17(26)9-14(10-18(21)27)34-24(36)32-23(35)22(30)33-34/h2-3,8-11,13H,4-7H2,1H3,(H2,30,33)(H,32,35,36).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 548.38 g/mol, XLogP of 5.75, 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-[2-(4,4-difluorocyclohexyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 168966460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).