N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine

C27H29F3N2S — CID 142590731

IUPACN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESFc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H29F3N2S/c28-23-7-1-20(2-8-23)19-32-16-13-26(14-17-32)31-15-18-33-27(21-3-9-24(29)10-4-21)22-5-11-25(30)12-6-22/h1-12,26-27,31H,13-19H2
InChIKeyJZQOJABCZMOQTR-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.18
Rot. Bonds9

About N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine

N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine (PubChem CID 142590731) has the molecular formula C27H29F3N2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
PubChem CID142590731
Molecular FormulaC27H29F3N2S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
SMILESFc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H29F3N2S/c28-23-7-1-20(2-8-23)19-32-16-13-26(14-17-32)31-15-18-33-27(21-3-9-24(29)10-4-21)22-5-11-25(30)12-6-22/h1-12,26-27,31H,13-19H2
InChIKeyJZQOJABCZMOQTR-UHFFFAOYSA-N
XLogP6.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.18
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-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine (CID 142590731) is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine is Fc1ccc(CN2CCC(NCCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
The InChIKey is JZQOJABCZMOQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2S/c28-23-7-1-20(2-8-23)19-32-16-13-26(14-17-32)31-15-18-33-27(21-3-9-24(29)10-4-21)22-5-11-25(30)12-6-22/h1-12,26-27,31H,13-19H2.
What are the key properties of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine?
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine has a molecular weight of 470.60 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 142590731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).