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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane

C114H150F12N16O13 — CID 160679264

About 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane

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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane (PubChem CID 160679264) has the molecular formula C114H150F12N16O13 and a molecular weight of 2180.53 g/mol. Its IUPAC name is 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane
• PubChem CID: 160679264
• Molecular Formula: C114H150F12N16O13
• Molecular Weight: 2180.53 g/mol
• Exact Mass: 2179.14
• IUPAC Name: 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)N1CCN(CCNC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.CN(CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)OC(C)(C)C.CNCC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.O=C(NCCN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
• InChI: InChI=1S/C32H42F3N5O4.C29H36F3N3O5.C27H34F3N5O2.C23H26F3N3O2.3CH4/c1-31(2,3)44-30(42)40-17-15-39(16-18-40)14-13-36-29(41)37-20-23-10-11-24-27(21-7-5-4-6-8-21)38-26-12-9-22(32(33,34)35)19-25(26)28(24)43-23;1-28(2,3)40-27(37)35(4)15-14-33-26(36)38-17-20-11-12-21-24(18-8-6-5-7-9-18)34-23-13-10-19(29(30,31)32)16-22(23)25(21)39-20;28-27(29,30)19-6-9-23-22(16-19)25-21(24(34-23)18-4-2-1-3-5-18)8-7-20(37-25)17-33-26(36)32-12-15-35-13-10-31-11-14-35;1-27-13-20(30)28-12-16-8-9-17-21(14-5-3-2-4-6-14)29-19-10-7-15(23(24,25)26)11-18(19)22(17)31-16;;;/h4-9,12,19,23-24,27-28,38H,10-11,13-18,20H2,1-3H3,(H2,36,37,41);5-10,13,16,20-21,24-25,34H,11-12,14-15,17H2,1-4H3,(H,33,36);1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2,(H2,32,33,36);2-7,10-11,16-17,21-22,27,29H,8-9,12-13H2,1H3,(H,28,30);3*1H4/t23-,24+,27+,28+;2*20-,21+,24+,25+;16-,17+,21+,22+;;;/m1111.../s1
• InChIKey: RNXQTHKCSOIHPX-FNHOHUMLSA-N
• XLogP: 21.73
• TPSA: 324.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2180.53
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane?

The IUPAC name of 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane (CID 160679264) is 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane.

What is the SMILES notation for 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane?

The canonical SMILES for 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane is C.C.C.CC(C)(C)OC(=O)N1CCN(CCNC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.CN(CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)OC(C)(C)C.CNCC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.O=C(NCCN1CCNCC1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.

What is the InChIKey of 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane?

The InChIKey is RNXQTHKCSOIHPX-FNHOHUMLSA-N. The full InChI is InChI=1S/C32H42F3N5O4.C29H36F3N3O5.C27H34F3N5O2.C23H26F3N3O2.3CH4/c1-31(2,3)44-30(42)40-17-15-39(16-18-40)14-13-36-29(41)37-20-23-10-11-24-27(21-7-5-4-6-8-21)38-26-12-9-22(32(33,34)35)19-25(26)28(24)43-23;1-28(2,3)40-27(37)35(4)15-14-33-26(36)38-17-20-11-12-21-24(18-8-6-5-7-9-18)34-23-13-10-19(29(30,31)32)16-22(23)25(21)39-20;28-27(29,30)19-6-9-23-22(16-19)25-21(24(34-23)18-4-2-1-3-5-18)8-7-20(37-25)17-33-26(36)32-12-15-35-13-10-31-11-14-35;1-27-13-20(30)28-12-16-8-9-17-21(14-5-3-2-4-6-14)29-19-10-7-15(23(24,25)26)11-18(19)22(17)31-16;;;/h4-9,12,19,23-24,27-28,38H,10-11,13-18,20H2,1-3H3,(H2,36,37,41);5-10,13,16,20-21,24-25,34H,11-12,14-15,17H2,1-4H3,(H,33,36);1-6,9,16,20-21,24-25,31,34H,7-8,10-15,17H2,(H2,32,33,36);2-7,10-11,16-17,21-22,27,29H,8-9,12-13H2,1H3,(H,28,30);3*1H4/t23-,24+,27+,28+;2*20-,21+,24+,25+;16-,17+,21+,22+;;;/m1111.../s1.

What are the key properties of 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane?

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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane has a molecular weight of 2180.53 g/mol, XLogP of 21.73, 23 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2-(methylamino)acetamide;1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-piperazin-1-ylethyl)urea;tert-butyl N-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxycarbonylamino]ethyl]-N-methylcarbamate;tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 160679264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).