6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C101H133F3N6O16 — CID 158000480

About 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 158000480) has the molecular formula C101H133F3N6O16 and a molecular weight of 1744.19 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 158000480
• Molecular Formula: C101H133F3N6O16
• Molecular Weight: 1744.19 g/mol
• Exact Mass: 1742.97
• IUPAC Name: 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOC4CCCCC4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4cccc(C(F)(F)F)c4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC[C@@H](COc4ccccc4)OC)cc3)cc21
• InChI: InChI=1S/C34H41F3N2O5.C34H44N2O6.C33H48N2O5/c1-40-17-3-15-39-16-20-43-32-12-7-25(21-31(32)39)24-44-33-23-38-14-13-30(33)26-8-10-28(11-9-26)41-18-4-19-42-29-6-2-5-27(22-29)34(35,36)37;1-37-19-6-17-36-18-20-39-33-14-9-26(21-32(33)36)23-42-34-22-35-16-15-31(34)27-10-12-29(13-11-27)41-25-30(38-2)24-40-28-7-4-3-5-8-28;1-36-19-5-17-35-18-22-39-32-14-9-26(23-31(32)35)25-40-33-24-34-16-15-30(33)27-10-12-29(13-11-27)38-21-6-20-37-28-7-3-2-4-8-28/h2,5-12,21-22,30,33,38H,3-4,13-20,23-24H2,1H3;3-5,7-14,21,30-31,34-35H,6,15-20,22-25H2,1-2H3;9-14,23,28,30,33-34H,2-8,15-22,24-25H2,1H3/t30-,33+;30-,31-,34+;30-,33+/m111/s1
• InChIKey: FDRBVZBQPCINOZ-AZZMDVDQSA-N
• XLogP: 17.21
• TPSA: 193.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.19
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 158000480) is 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOC4CCCCC4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4cccc(C(F)(F)F)c4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC[C@@H](COc4ccccc4)OC)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is FDRBVZBQPCINOZ-AZZMDVDQSA-N. The full InChI is InChI=1S/C34H41F3N2O5.C34H44N2O6.C33H48N2O5/c1-40-17-3-15-39-16-20-43-32-12-7-25(21-31(32)39)24-44-33-23-38-14-13-30(33)26-8-10-28(11-9-26)41-18-4-19-42-29-6-2-5-27(22-29)34(35,36)37;1-37-19-6-17-36-18-20-39-33-14-9-26(21-32(33)36)23-42-34-22-35-16-15-31(34)27-10-12-29(13-11-27)41-25-30(38-2)24-40-28-7-4-3-5-8-28;1-36-19-5-17-35-18-22-39-32-14-9-26(23-31(32)35)25-40-33-24-34-16-15-30(33)27-10-12-29(13-11-27)38-21-6-20-37-28-7-3-2-4-8-28/h2,5-12,21-22,30,33,38H,3-4,13-20,23-24H2,1H3;3-5,7-14,21,30-31,34-35H,6,15-20,22-25H2,1-2H3;9-14,23,28,30,33-34H,2-8,15-22,24-25H2,1H3/t30-,33+;30-,31-,34+;30-,33+/m111/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 1744.19 g/mol, XLogP of 17.21, 43 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).