3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea

C42H40F20N8O2 — CID 158898239

IUPAC3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCN1CC(NC(=O)N(CC(F)(F)F)C(F)(F)C(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H19F11N4O.C21H21F9N4O/c1-35-7-9(33-17(37)36(8-18(22,23)24)21(31,32)20(28,29)30)5-11-10-3-2-4-13-15(10)12(6-14(11)35)16(34-13)19(25,26)27;1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30/h2-4,9,11,14,34H,5-8H2,1H3,(H,33,37);2-4,10,12,15,32H,5-9H2,1H3,(H,31,35)
InChIKeyJFCLHWDRKCVADN-UHFFFAOYSA-N
MW1068.80 g/mol
LogP10.66
Rot. Bonds6

About 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea

3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 158898239) has the molecular formula C42H40F20N8O2 and a molecular weight of 1068.80 g/mol. Its IUPAC name is 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID158898239
Molecular FormulaC42H40F20N8O2
Molecular Weight1068.80 g/mol
Exact Mass1068.30
IUPAC Name3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
SMILESCN1CC(NC(=O)N(CC(F)(F)F)C(F)(F)C(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H19F11N4O.C21H21F9N4O/c1-35-7-9(33-17(37)36(8-18(22,23)24)21(31,32)20(28,29)30)5-11-10-3-2-4-13-15(10)12(6-14(11)35)16(34-13)19(25,26)27;1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30/h2-4,9,11,14,34H,5-8H2,1H3,(H,33,37);2-4,10,12,15,32H,5-9H2,1H3,(H,31,35)
InChIKeyJFCLHWDRKCVADN-UHFFFAOYSA-N
XLogP10.66
TPSA102.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.80
LogP ≤ 510.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

Terguride
CID 443951
3-[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
CID 6604398
R(+)-Terguride
CID 11957722
Proterguride
CID 71999
Tergurid; Terguride; trans-Dihydrolisuride
CID 5406
Lopac-T-165
CID 6604019
1-(6-Methylphenanthridin-8-yl)-3-[2-[(6-methylphenanthridin-8-yl)carbamoylamino]ethyl]urea
CID 49863159
1-(8a-Ergolinyl)-3,3-diethylurea
CID 13654473
1,1-Diethyl-3(6-methylergolinyl)urea
CID 57130390
Diisopropyl-3-(6-methyl-8alpha-ergolinyl)urea
CID 129849426
1,1-Dimethyl-3-(6-methyl-8alpha-ergolinyl)urea
CID 129849428
1,1-diethyl-3-[(9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
CID 6713985

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea (CID 158898239) is 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea is CN1CC(NC(=O)N(CC(F)(F)F)C(F)(F)C(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.
What is the InChIKey of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is JFCLHWDRKCVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F11N4O.C21H21F9N4O/c1-35-7-9(33-17(37)36(8-18(22,23)24)21(31,32)20(28,29)30)5-11-10-3-2-4-13-15(10)12(6-14(11)35)16(34-13)19(25,26)27;1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30/h2-4,9,11,14,34H,5-8H2,1H3,(H,33,37);2-4,10,12,15,32H,5-9H2,1H3,(H,31,35).
What are the key properties of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea?
3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 1068.80 g/mol, XLogP of 10.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea;3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 158898239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).