4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione

C22H19F3N4O2 — CID 139316200

IUPAC4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2c3c(C(F)(F)F)ccc4c3C(=C[C@@H]2c2ccccc2)CCN4)c1=O
InChIInChI=1S/C22H19F3N4O2/c1-28-20(30)27-29(21(28)31)19-14(12-5-3-2-4-6-12)11-13-9-10-26-16-8-7-15(22(23,24)25)18(19)17(13)16/h2-8,11,14,19,26H,9-10H2,1H3,(H,27,30)/t14-,19-/m1/s1
InChIKeyKYXGQQQRAIFRQR-AUUYWEPGSA-N
MW428.41 g/mol
LogP3.48
Rot. Bonds2

About 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione

4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione (PubChem CID 139316200) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione
PubChem CID139316200
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2c3c(C(F)(F)F)ccc4c3C(=C[C@@H]2c2ccccc2)CCN4)c1=O
InChIInChI=1S/C22H19F3N4O2/c1-28-20(30)27-29(21(28)31)19-14(12-5-3-2-4-6-12)11-13-9-10-26-16-8-7-15(22(23,24)25)18(19)17(13)16/h2-8,11,14,19,26H,9-10H2,1H3,(H,27,30)/t14-,19-/m1/s1
InChIKeyKYXGQQQRAIFRQR-AUUYWEPGSA-N
XLogP3.48
TPSA71.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione with MolForge

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Related Compounds

1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one
CID 59476925
1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea
CID 71193226
1-[2-(Dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea
CID 71193288
ethyl (1R)-1-[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyltetrazolidin-1-yl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-carboxylate
CID 87941672
1-acetyl-3-(1,2-dihydropyridin-5-ylmethylamino)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4H-quinazolin-2-one
CID 90274213
Benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea
CID 143454494
1-acetyl-3-[[(Z,2E)-2-ethylidenehex-3-enyl]amino]-6-(1,1,1,2,3,3-hexafluorobutan-2-yl)-4H-quinazolin-2-one
CID 144540666
4-Ethyl-2-[7-fluoro-2-(2-methylphenyl)-4-propan-2-yl-1,2,3,4-tetrahydroquinolin-6-yl]-5-(hydroxymethyl)-1,2,4-triazolidin-3-one
CID 156336805
4-[amino(piperidin-4-yl)amino]-5-[[7-(difluoromethyl)-6-(1,2-dimethyl-2,3-dihydropyrrol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]iodanuidyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 163701522
(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2476790
(4aS,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 6599389
(4aR,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 7042361

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione (CID 139316200) is 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione is Cn1c(=O)[nH]n([C@H]2c3c(C(F)(F)F)ccc4c3C(=C[C@@H]2c2ccccc2)CCN4)c1=O.
What is the InChIKey of 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is KYXGQQQRAIFRQR-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-28-20(30)27-29(21(28)31)19-14(12-5-3-2-4-6-12)11-13-9-10-26-16-8-7-15(22(23,24)25)18(19)17(13)16/h2-8,11,14,19,26H,9-10H2,1H3,(H,27,30)/t14-,19-/m1/s1.
What are the key properties of 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione?
4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 428.41 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5R,6R)-5-phenyl-7-(trifluoromethyl)-2,3,5,6-tetrahydro-1H-benzo[de]quinolin-6-yl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).