4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C40H28F6N8O4 — CID 139401499

IUPAC4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C2CC(=O)Nc3ccc(Nc4nc(Oc5ccccc5)ncc4C(F)(F)F)cc32)c2cc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)ccc2N1
InChIInChI=1S/C40H28F6N8O4/c41-39(42,43)29-19-48-38(58-24-9-5-2-6-10-24)53-35(29)49-21-11-13-31-27(15-21)25(17-33(55)51-31)26-18-34(56)52-32-14-12-22(16-28(26)32)50-37-47-20-30(40(44,45)46)36(54-37)57-23-7-3-1-4-8-23/h1-16,19-20,25-26H,17-18H2,(H,51,55)(H,52,56)(H,47,50,54)(H,48,49,53)
InChIKeyWUQWENKCMFURJR-UHFFFAOYSA-N
MW798.70 g/mol
LogP9.93
Rot. Bonds9

About 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one

4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 139401499) has the molecular formula C40H28F6N8O4 and a molecular weight of 798.70 g/mol. Its IUPAC name is 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID139401499
Molecular FormulaC40H28F6N8O4
Molecular Weight798.70 g/mol
Exact Mass798.21
IUPAC Name4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C2CC(=O)Nc3ccc(Nc4nc(Oc5ccccc5)ncc4C(F)(F)F)cc32)c2cc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)ccc2N1
InChIInChI=1S/C40H28F6N8O4/c41-39(42,43)29-19-48-38(58-24-9-5-2-6-10-24)53-35(29)49-21-11-13-31-27(15-21)25(17-33(55)51-31)26-18-34(56)52-32-14-12-22(16-28(26)32)50-37-47-20-30(40(44,45)46)36(54-37)57-23-7-3-1-4-8-23/h1-16,19-20,25-26H,17-18H2,(H,51,55)(H,52,56)(H,47,50,54)(H,48,49,53)
InChIKeyWUQWENKCMFURJR-UHFFFAOYSA-N
XLogP9.93
TPSA152.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.70
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 139401499) is 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one is O=C1CC(C2CC(=O)Nc3ccc(Nc4nc(Oc5ccccc5)ncc4C(F)(F)F)cc32)c2cc(Nc3ncc(C(F)(F)F)c(Oc4ccccc4)n3)ccc2N1.
What is the InChIKey of 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WUQWENKCMFURJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F6N8O4/c41-39(42,43)29-19-48-38(58-24-9-5-2-6-10-24)53-35(29)49-21-11-13-31-27(15-21)25(17-33(55)51-31)26-18-34(56)52-32-14-12-22(16-28(26)32)50-37-47-20-30(40(44,45)46)36(54-37)57-23-7-3-1-4-8-23/h1-16,19-20,25-26H,17-18H2,(H,51,55)(H,52,56)(H,47,50,54)(H,48,49,53).
What are the key properties of 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 798.70 g/mol, XLogP of 9.93, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-6-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-4-yl]-6-[[2-phenoxy-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 139401499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).