11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione

C38H22F6N8O4 — CID 138655615

IUPAC11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione
SMILESO=c1[nH]c2ccc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)cc2c2c1c(=O)[nH]c1ccc(Nc3nc(Oc4ccccc4)ncc3C(F)(F)F)cc12
InChIInChI=1S/C38H22F6N8O4/c39-37(40,41)25-17-46-36(56-22-9-5-2-6-10-22)51-31(25)47-19-11-13-27-23(15-19)29-24-16-20(12-14-28(24)50-33(54)30(29)32(53)49-27)48-35-45-18-26(38(42,43)44)34(52-35)55-21-7-3-1-4-8-21/h1-18H,(H,49,53)(H,50,54)(H,45,48,52)(H,46,47,51)
InChIKeyZQFISIQAYMMHFJ-UHFFFAOYSA-N
MW768.63 g/mol
LogP9.21
Rot. Bonds8

About 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione

11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione (PubChem CID 138655615) has the molecular formula C38H22F6N8O4 and a molecular weight of 768.63 g/mol. Its IUPAC name is 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione.

Molecular Properties

Compound Name11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione
PubChem CID138655615
Molecular FormulaC38H22F6N8O4
Molecular Weight768.63 g/mol
Exact Mass768.17
IUPAC Name11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione
SMILESO=c1[nH]c2ccc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)cc2c2c1c(=O)[nH]c1ccc(Nc3nc(Oc4ccccc4)ncc3C(F)(F)F)cc12
InChIInChI=1S/C38H22F6N8O4/c39-37(40,41)25-17-46-36(56-22-9-5-2-6-10-22)51-31(25)47-19-11-13-27-23(15-19)29-24-16-20(12-14-28(24)50-33(54)30(29)32(53)49-27)48-35-45-18-26(38(42,43)44)34(52-35)55-21-7-3-1-4-8-21/h1-18H,(H,49,53)(H,50,54)(H,45,48,52)(H,46,47,51)
InChIKeyZQFISIQAYMMHFJ-UHFFFAOYSA-N
XLogP9.21
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.63
LogP ≤ 59.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione?
The IUPAC name of 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione (CID 138655615) is 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione.
What is the SMILES notation for 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione?
The canonical SMILES for 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione is O=c1[nH]c2ccc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)cc2c2c1c(=O)[nH]c1ccc(Nc3nc(Oc4ccccc4)ncc3C(F)(F)F)cc12.
What is the InChIKey of 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione?
The InChIKey is ZQFISIQAYMMHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F6N8O4/c39-37(40,41)25-17-46-36(56-22-9-5-2-6-10-22)51-31(25)47-19-11-13-27-23(15-19)29-24-16-20(12-14-28(24)50-33(54)30(29)32(53)49-27)48-35-45-18-26(38(42,43)44)34(52-35)55-21-7-3-1-4-8-21/h1-18H,(H,49,53)(H,50,54)(H,45,48,52)(H,46,47,51).
What are the key properties of 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione?
11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione has a molecular weight of 768.63 g/mol, XLogP of 9.21, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5,8-dihydroquinolino[3,4-c]quinoline-6,7-dione is sourced from PubChem (CID 138655615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).