tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate

C27H38FN3O3 — CID 155680519

IUPACtert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCC(F)CNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H38FN3O3/c1-27(2,3)34-26(32)31-16-14-30(15-17-31)18-19-33-21-24(28)20-29-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,24-25,29H,14-21H2,1-3H3
InChIKeyWGZAKKUORLASQM-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.27
Rot. Bonds10

About tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate (PubChem CID 155680519) has the molecular formula C27H38FN3O3 and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate
PubChem CID155680519
Molecular FormulaC27H38FN3O3
Molecular Weight471.62 g/mol
Exact Mass471.29
IUPAC Nametert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOCC(F)CNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H38FN3O3/c1-27(2,3)34-26(32)31-16-14-30(15-17-31)18-19-33-21-24(28)20-29-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,24-25,29H,14-21H2,1-3H3
InChIKeyWGZAKKUORLASQM-UHFFFAOYSA-N
XLogP4.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate (CID 155680519) is tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOCC(F)CNC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is WGZAKKUORLASQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O3/c1-27(2,3)34-26(32)31-16-14-30(15-17-31)18-19-33-21-24(28)20-29-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,24-25,29H,14-21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(benzhydrylamino)-2-fluoropropoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 155680519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).