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

C30H40F3N3O4 — CID 59371289

IUPACtert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H40F3N3O4/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/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3/t25-/m0/s1
InChIKeyGFPJVRVRIQBARQ-VWLOTQADSA-N
MW563.66 g/mol
LogP6.70
Rot. Bonds9

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

tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 59371289) has the molecular formula C30H40F3N3O4 and a molecular weight of 563.66 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.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID59371289
Molecular FormulaC30H40F3N3O4
Molecular Weight563.66 g/mol
Exact Mass563.30
IUPAC Nametert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H40F3N3O4/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/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3/t25-/m0/s1
InChIKeyGFPJVRVRIQBARQ-VWLOTQADSA-N
XLogP6.70
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 59371289) is tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
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?
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 is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1.
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?
The InChIKey is GFPJVRVRIQBARQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40F3N3O4/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/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3/t25-/m0/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?
tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59371289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).