tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine

C55H72F6N6O6 — CID 158691711

IUPACtert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1.FC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C30H40F3N3O4.C25H32F3N3O2/c1-29(2,3)40-28(37)36-13-4-5-25(36)21-39-27-17-26(18-34-19-27)35-14-10-22(11-15-35)12-16-38-20-23-6-8-24(9-7-23)30(31,32)33;26-25(27,28)21-5-3-20(4-6-21)17-32-13-9-19-7-11-31(12-8-19)23-14-24(16-29-15-23)33-18-22-2-1-10-30-22/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3;3-6,14-16,19,22,30H,1-2,7-13,17-18H2/t25-;22-/m00/s1
InChIKeyIGKVMVJQBIWMQG-JGZJHSASSA-N
MW1027.20 g/mol
LogP11.76
Rot. Bonds18

About tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine

tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine (PubChem CID 158691711) has the molecular formula C55H72F6N6O6 and a molecular weight of 1027.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
PubChem CID158691711
Molecular FormulaC55H72F6N6O6
Molecular Weight1027.20 g/mol
Exact Mass1026.54
IUPAC Nametert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1.FC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C30H40F3N3O4.C25H32F3N3O2/c1-29(2,3)40-28(37)36-13-4-5-25(36)21-39-27-17-26(18-34-19-27)35-14-10-22(11-15-35)12-16-38-20-23-6-8-24(9-7-23)30(31,32)33;26-25(27,28)21-5-3-20(4-6-21)17-32-13-9-19-7-11-31(12-8-19)23-14-24(16-29-15-23)33-18-22-2-1-10-30-22/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3;3-6,14-16,19,22,30H,1-2,7-13,17-18H2/t25-;22-/m00/s1
InChIKeyIGKVMVJQBIWMQG-JGZJHSASSA-N
XLogP11.76
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.20
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
The IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine (CID 158691711) is tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
The canonical SMILES for tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1.FC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
The InChIKey is IGKVMVJQBIWMQG-JGZJHSASSA-N. The full InChI is InChI=1S/C30H40F3N3O4.C25H32F3N3O2/c1-29(2,3)40-28(37)36-13-4-5-25(36)21-39-27-17-26(18-34-19-27)35-14-10-22(11-15-35)12-16-38-20-23-6-8-24(9-7-23)30(31,32)33;26-25(27,28)21-5-3-20(4-6-21)17-32-13-9-19-7-11-31(12-8-19)23-14-24(16-29-15-23)33-18-22-2-1-10-30-22/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3;3-6,14-16,19,22,30H,1-2,7-13,17-18H2/t25-;22-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine has a molecular weight of 1027.20 g/mol, XLogP of 11.76, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine is sourced from PubChem (CID 158691711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).