2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate

C33H34F2N2O3 — CID 6735738

IUPAC2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate
SMILESO=C(OCCOc1ccc2ccccc2c1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H34F2N2O3/c34-29-12-7-26(8-13-29)32(27-9-14-30(35)15-10-27)6-3-17-36-18-20-37(21-19-36)33(38)40-23-22-39-31-16-11-25-4-1-2-5-28(25)24-31/h1-2,4-5,7-16,24,32H,3,6,17-23H2
InChIKeyOKGHKARGYBRISA-UHFFFAOYSA-N
MW544.64 g/mol
LogP6.86
Rot. Bonds10

About 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate

2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate (PubChem CID 6735738) has the molecular formula C33H34F2N2O3 and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate
PubChem CID6735738
Molecular FormulaC33H34F2N2O3
Molecular Weight544.64 g/mol
Exact Mass544.25
IUPAC Name2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate
SMILESO=C(OCCOc1ccc2ccccc2c1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H34F2N2O3/c34-29-12-7-26(8-13-29)32(27-9-14-30(35)15-10-27)6-3-17-36-18-20-37(21-19-36)33(38)40-23-22-39-31-16-11-25-4-1-2-5-28(25)24-31/h1-2,4-5,7-16,24,32H,3,6,17-23H2
InChIKeyOKGHKARGYBRISA-UHFFFAOYSA-N
XLogP6.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The IUPAC name of 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate (CID 6735738) is 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The canonical SMILES for 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate is O=C(OCCOc1ccc2ccccc2c1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The InChIKey is OKGHKARGYBRISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O3/c34-29-12-7-26(8-13-29)32(27-9-14-30(35)15-10-27)6-3-17-36-18-20-37(21-19-36)33(38)40-23-22-39-31-16-11-25-4-1-2-5-28(25)24-31/h1-2,4-5,7-16,24,32H,3,6,17-23H2.
What are the key properties of 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate has a molecular weight of 544.64 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yloxyethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate is sourced from PubChem (CID 6735738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).