tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate

C33H35FN4O4 — CID 178100384

IUPACtert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C33H35FN4O4/c1-33(2,3)42-32(39)38-18-16-37(17-19-38)30-28(34)20-26(21-35-30)27-14-15-29(40-22-24-10-6-4-7-11-24)36-31(27)41-23-25-12-8-5-9-13-25/h4-15,20-21H,16-19,22-23H2,1-3H3
InChIKeyMOONIYBQUMYVQH-UHFFFAOYSA-N
MW570.67 g/mol
LogP6.50
Rot. Bonds8

About tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 178100384) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
PubChem CID178100384
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Nametert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C33H35FN4O4/c1-33(2,3)42-32(39)38-18-16-37(17-19-38)30-28(34)20-26(21-35-30)27-14-15-29(40-22-24-10-6-4-7-11-24)36-31(27)41-23-25-12-8-5-9-13-25/h4-15,20-21H,16-19,22-23H2,1-3H3
InChIKeyMOONIYBQUMYVQH-UHFFFAOYSA-N
XLogP6.50
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-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-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate (CID 178100384) is tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MOONIYBQUMYVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-33(2,3)42-32(39)38-18-16-37(17-19-38)30-28(34)20-26(21-35-30)27-14-15-29(40-22-24-10-6-4-7-11-24)36-31(27)41-23-25-12-8-5-9-13-25/h4-15,20-21H,16-19,22-23H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 178100384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).