1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane

C117H137F16N13O9S — CID 157370256

About 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane

1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane (PubChem CID 157370256) has the molecular formula C117H137F16N13O9S and a molecular weight of 2205.50 g/mol. Its IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane.

Molecular Properties

• Compound Name: 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane
• PubChem CID: 157370256
• Molecular Formula: C117H137F16N13O9S
• Molecular Weight: 2205.50 g/mol
• Exact Mass: 2204.01
• IUPAC Name: 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane
• SMILES: C.C.C.C.CN(C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.Cc1cccc(C(=O)N(CCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)c1.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H29F6N3O2.C30H32F3N3O2.C28H30F3N3O3S.C25H30F4N4O2.4CH4/c31-29(32,33)20-8-6-19(7-9-20)28(40)39(15-14-37)17-22-11-12-23-26(18-4-2-1-3-5-18)38-25-13-10-21(30(34,35)36)16-24(25)27(23)41-22;1-19-6-5-9-21(16-19)29(37)36(15-14-34)18-23-11-12-24-27(20-7-3-2-4-8-20)35-26-13-10-22(30(31,32)33)17-25(26)28(24)38-23;29-28(30,31)20-11-14-25-24(17-20)27-23(26(33-25)19-7-3-1-4-8-19)13-12-21(37-27)18-34(16-15-32)38(35,36)22-9-5-2-6-10-22;1-33(2)12-11-30-24(34)31-14-18-8-9-19-22(15-3-6-17(26)7-4-15)32-21-10-5-16(25(27,28)29)13-20(21)23(19)35-18;;;;/h1-10,13,16,22-23,26-27,38H,11-12,14-15,17,37H2;2-10,13,16-17,23-24,27-28,35H,11-12,14-15,18,34H2,1H3;1-11,14,17,21,23,26-27,33H,12-13,15-16,18,32H2;3-7,10,13,18-19,22-23,32H,8-9,11-12,14H2,1-2H3,(H2,30,31,34);4*1H4/t22-,23+,26+,27+;23-,24+,27+,28+;21-,23+,26+,27+;18-,19+,22+,23+;;;;/m1111..../s1
• InChIKey: BJRGPSNWHMLCEN-SAHUOUDBSA-N
• XLogP: 25.56
• TPSA: 285.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.50
LogP ≤ 5	25.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane?

The IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane (CID 157370256) is 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane.

What is the SMILES notation for 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane?

The canonical SMILES for 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane is C.C.C.C.CN(C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.Cc1cccc(C(=O)N(CCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)c1.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane?

The InChIKey is BJRGPSNWHMLCEN-SAHUOUDBSA-N. The full InChI is InChI=1S/C30H29F6N3O2.C30H32F3N3O2.C28H30F3N3O3S.C25H30F4N4O2.4CH4/c31-29(32,33)20-8-6-19(7-9-20)28(40)39(15-14-37)17-22-11-12-23-26(18-4-2-1-3-5-18)38-25-13-10-21(30(34,35)36)16-24(25)27(23)41-22;1-19-6-5-9-21(16-19)29(37)36(15-14-34)18-23-11-12-24-27(20-7-3-2-4-8-20)35-26-13-10-22(30(31,32)33)17-25(26)28(24)38-23;29-28(30,31)20-11-14-25-24(17-20)27-23(26(33-25)19-7-3-1-4-8-19)13-12-21(37-27)18-34(16-15-32)38(35,36)22-9-5-2-6-10-22;1-33(2)12-11-30-24(34)31-14-18-8-9-19-22(15-3-6-17(26)7-4-15)32-21-10-5-16(25(27,28)29)13-20(21)23(19)35-18;;;;/h1-10,13,16,22-23,26-27,38H,11-12,14-15,17,37H2;2-10,13,16-17,23-24,27-28,35H,11-12,14-15,18,34H2,1H3;1-11,14,17,21,23,26-27,33H,12-13,15-16,18,32H2;3-7,10,13,18-19,22-23,32H,8-9,11-12,14H2,1-2H3,(H2,30,31,34);4*1H4/t22-,23+,26+,27+;23-,24+,27+,28+;21-,23+,26+,27+;18-,19+,22+,23+;;;;/m1111..../s1.

What are the key properties of 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane?

1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane has a molecular weight of 2205.50 g/mol, XLogP of 25.56, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)benzenesulfonamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-3-methylbenzamide;N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-(trifluoromethyl)benzamide;methane is sourced from PubChem (CID 157370256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).