tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C36H49FN4O7 — CID 78131979

IUPACtert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCOC(=O)CC(NC(=O)C1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2cccc(OCCF)c2)c1
InChIInChI=1S/C36H49FN4O7/c1-36(2,3)48-35(45)40-16-12-25(13-17-40)10-11-32(42)41-15-6-8-27(24-41)34(44)39-31(21-33(43)46-4)29-19-28(22-38-23-29)26-7-5-9-30(20-26)47-18-14-37/h5,7,9,19-20,22-23,25,27,31H,6,8,10-18,21,24H2,1-4H3,(H,39,44)
InChIKeyZBQNKQNSABJFFJ-UHFFFAOYSA-N
MW668.81 g/mol
LogP5.48
Rot. Bonds12

About tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 78131979) has the molecular formula C36H49FN4O7 and a molecular weight of 668.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID78131979
Molecular FormulaC36H49FN4O7
Molecular Weight668.81 g/mol
Exact Mass668.36
IUPAC Nametert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCOC(=O)CC(NC(=O)C1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2cccc(OCCF)c2)c1
InChIInChI=1S/C36H49FN4O7/c1-36(2,3)48-35(45)40-16-12-25(13-17-40)10-11-32(42)41-15-6-8-27(24-41)34(44)39-31(21-33(43)46-4)29-19-28(22-38-23-29)26-7-5-9-30(20-26)47-18-14-37/h5,7,9,19-20,22-23,25,27,31H,6,8,10-18,21,24H2,1-4H3,(H,39,44)
InChIKeyZBQNKQNSABJFFJ-UHFFFAOYSA-N
XLogP5.48
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate 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 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 78131979) is tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is COC(=O)CC(NC(=O)C1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cncc(-c2cccc(OCCF)c2)c1.
What is the InChIKey of tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is ZBQNKQNSABJFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN4O7/c1-36(2,3)48-35(45)40-16-12-25(13-17-40)10-11-32(42)41-15-6-8-27(24-41)34(44)39-31(21-33(43)46-4)29-19-28(22-38-23-29)26-7-5-9-30(20-26)47-18-14-37/h5,7,9,19-20,22-23,25,27,31H,6,8,10-18,21,24H2,1-4H3,(H,39,44).
What are the key properties of tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 668.81 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[[1-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 78131979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).