(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

C24H20F3N3O4 — CID 134715932

IUPAC(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2C(=Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C24H20F3N3O4/c1-23(2)9-13-17(14(31)10-23)18(19-20(28-13)29-22(33)30-21(19)32)16-7-6-15(34-16)11-4-3-5-12(8-11)24(25,26)27/h3-8,17-18H,9-10H2,1-2H3,(H2,29,30,32,33)/t17?,18-/m0/s1
InChIKeyFDYRPMDYOIWFCJ-ZVAWYAOSSA-N
MW471.44 g/mol
LogP4.57
Rot. Bonds2

About (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 134715932) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID134715932
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2C(=Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C24H20F3N3O4/c1-23(2)9-13-17(14(31)10-23)18(19-20(28-13)29-22(33)30-21(19)32)16-7-6-15(34-16)11-4-3-5-12(8-11)24(25,26)27/h3-8,17-18H,9-10H2,1-2H3,(H2,29,30,32,33)/t17?,18-/m0/s1
InChIKeyFDYRPMDYOIWFCJ-ZVAWYAOSSA-N
XLogP4.57
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2959463
methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103338
(3aS,7aR)-6,6-dimethyl-3-[3-(trifluoromethyl)phenyl]-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679047
4-[4-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123876024
2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]cyclopropane-1-carboxylic acid
CID 54775913
8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809335
2-[(Z)-prop-1-enyl]-5-[3-(trifluoromethyl)phenyl]furan
CID 134300663
2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 4108905
(4Z)-2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 2012835
3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123584087
(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 6531469
(5Z)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 6581579

Frequently Asked Questions

What is the IUPAC name of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 134715932) is (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)C2C(=Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1.
What is the InChIKey of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is FDYRPMDYOIWFCJ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-23(2)9-13-17(14(31)10-23)18(19-20(28-13)29-22(33)30-21(19)32)16-7-6-15(34-16)11-4-3-5-12(8-11)24(25,26)27/h3-8,17-18H,9-10H2,1-2H3,(H2,29,30,32,33)/t17?,18-/m0/s1.
What are the key properties of (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 471.44 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 134715932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).