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

C27H30F2N2S — CID 142590729

IUPAC1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30F2N2S/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)32-19-16-30-26-14-17-31(18-15-26)20-21-4-2-1-3-5-21/h1-13,26-27,30H,14-20H2
InChIKeyUSNBNJJSFAUVPV-UHFFFAOYSA-N
MW452.61 g/mol
LogP6.04
Rot. Bonds9

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

1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine (PubChem CID 142590729) has the molecular formula C27H30F2N2S and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
PubChem CID142590729
Molecular FormulaC27H30F2N2S
Molecular Weight452.61 g/mol
Exact Mass452.21
IUPAC Name1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30F2N2S/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)32-19-16-30-26-14-17-31(18-15-26)20-21-4-2-1-3-5-21/h1-13,26-27,30H,14-20H2
InChIKeyUSNBNJJSFAUVPV-UHFFFAOYSA-N
XLogP6.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 56.04
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 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine (CID 142590729) is 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine is Fc1ccc(C(SCCNC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
The InChIKey is USNBNJJSFAUVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2S/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)32-19-16-30-26-14-17-31(18-15-26)20-21-4-2-1-3-5-21/h1-13,26-27,30H,14-20H2.
What are the key properties of 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine has a molecular weight of 452.61 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine is sourced from PubChem (CID 142590729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).