N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline

C31H38F2N2O — CID 19772042

IUPACN-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(OCCCN2CCC(C(Nc3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H38F2N2O/c1-31(2,3)25-7-15-29(16-8-25)36-22-4-19-35-20-17-24(18-21-35)30(23-5-9-26(32)10-6-23)34-28-13-11-27(33)12-14-28/h5-16,24,30,34H,4,17-22H2,1-3H3
InChIKeyZGHFOUFZYGEMSA-UHFFFAOYSA-N
MW492.65 g/mol
LogP7.60
Rot. Bonds9

About N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline

N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline (PubChem CID 19772042) has the molecular formula C31H38F2N2O and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline
PubChem CID19772042
Molecular FormulaC31H38F2N2O
Molecular Weight492.65 g/mol
Exact Mass492.30
IUPAC NameN-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(OCCCN2CCC(C(Nc3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H38F2N2O/c1-31(2,3)25-7-15-29(16-8-25)36-22-4-19-35-20-17-24(18-21-35)30(23-5-9-26(32)10-6-23)34-28-13-11-27(33)12-14-28/h5-16,24,30,34H,4,17-22H2,1-3H3
InChIKeyZGHFOUFZYGEMSA-UHFFFAOYSA-N
XLogP7.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline?
The IUPAC name of N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline (CID 19772042) is N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline is CC(C)(C)c1ccc(OCCCN2CCC(C(Nc3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline?
The InChIKey is ZGHFOUFZYGEMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N2O/c1-31(2,3)25-7-15-29(16-8-25)36-22-4-19-35-20-17-24(18-21-35)30(23-5-9-26(32)10-6-23)34-28-13-11-27(33)12-14-28/h5-16,24,30,34H,4,17-22H2,1-3H3.
What are the key properties of N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline?
N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline has a molecular weight of 492.65 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 19772042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).