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

C55H73F6N7O6 — CID 157458917

IUPACtert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1.NN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H40F3N3O4.C25H33F3N4O2/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)17-33-13-9-19-7-11-31(12-8-19)23-14-24(16-30-15-23)34-18-22-2-1-10-32(22)29/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3;3-6,14-16,19,22H,1-2,7-13,17-18,29H2/t25-;22-/m00/s1
InChIKeyBTRPRDZHBXIFGW-JGZJHSASSA-N
MW1042.22 g/mol
LogP11.34
Rot. Bonds18

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

tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine (PubChem CID 157458917) has the molecular formula C55H73F6N7O6 and a molecular weight of 1042.22 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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine
PubChem CID157458917
Molecular FormulaC55H73F6N7O6
Molecular Weight1042.22 g/mol
Exact Mass1041.55
IUPAC Nametert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1.NN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H40F3N3O4.C25H33F3N4O2/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)17-33-13-9-19-7-11-31(12-8-19)23-14-24(16-30-15-23)34-18-22-2-1-10-32(22)29/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3;3-6,14-16,19,22H,1-2,7-13,17-18,29H2/t25-;22-/m00/s1
InChIKeyBTRPRDZHBXIFGW-JGZJHSASSA-N
XLogP11.34
TPSA127.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.22
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine?
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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine (CID 157458917) is tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine.
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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine?
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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(C(F)(F)F)cc3)CC2)c1.NN1CCC[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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine?
The InChIKey is BTRPRDZHBXIFGW-JGZJHSASSA-N. The full InChI is InChI=1S/C30H40F3N3O4.C25H33F3N4O2/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)17-33-13-9-19-7-11-31(12-8-19)23-14-24(16-30-15-23)34-18-22-2-1-10-32(22)29/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3;3-6,14-16,19,22H,1-2,7-13,17-18,29H2/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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine?
tert-butyl (2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine has a molecular weight of 1042.22 g/mol, XLogP of 11.34, 18 rotatable bonds, 1 hydrogen bond donors, and 12 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;(2S)-2-[[5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidin-1-amine is sourced from PubChem (CID 157458917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).