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

C27H30F2N2S — CID 155769422

IUPACN-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
SMILESFc1ccc(C(SCCN2CCC(NCc3ccccc3)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)32-19-18-31-16-14-26(15-17-31)30-20-21-4-2-1-3-5-21/h1-13,26-27,30H,14-20H2
InChIKeyKXWRPRLNAZIISP-UHFFFAOYSA-N
MW452.61 g/mol
LogP6.04
Rot. Bonds9

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

N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine (PubChem CID 155769422) has the molecular formula C27H30F2N2S and a molecular weight of 452.61 g/mol. Its IUPAC name is N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
PubChem CID155769422
Molecular FormulaC27H30F2N2S
Molecular Weight452.61 g/mol
Exact Mass452.21
IUPAC NameN-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
SMILESFc1ccc(C(SCCN2CCC(NCc3ccccc3)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)32-19-18-31-16-14-26(15-17-31)30-20-21-4-2-1-3-5-21/h1-13,26-27,30H,14-20H2
InChIKeyKXWRPRLNAZIISP-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

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Related Compounds

1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
N-(2-((bis(4-fluorophenyl)methyl)thio)ethyl)-3-phenylpropan-1-amine
CID 10430935
N-(3-fluorobenzyl)-1-(2-phenylethyl)-4-piperidinamine
CID 782100
1-benzyl-N-(4-fluorobenzyl)-4-piperidinamine
CID 784043
1-benzyl-N-[1-(4-fluorophenyl)ethyl]-4-piperidinamine
CID 5122868
Benzhydryl-{2-[1-(3,4-difluoro-benzyl)-piperidin-4-yl]-ethyl}-amine
CID 9953925
(2,2-Diphenyl-ethyl)-[1-(4-fluoro-benzyl)-piperidin-4-ylmethyl]-amine
CID 10222781
Benzhydryl-{2-[1-(4-fluoro-benzyl)-piperidin-4-yl]-ethyl}-amine
CID 10476240
[2-(1-Benzyl-piperidin-4-yl)-ethyl]-[bis-(4-fluoro-phenyl)-methyl]-amine
CID 10672803
[Bis-(4-fluoro-phenyl)-methyl]-(1-phenethyl-piperidin-4-ylmethyl)-amine
CID 10693444
(6-Benzhydryl-piperidin-3-yl)-(4-fluoro-benzyl)-amine
CID 22250846
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 44322524

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
The IUPAC name of N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine (CID 155769422) is N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine.
What is the SMILES notation for N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
The canonical SMILES for N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine is Fc1ccc(C(SCCN2CCC(NCc3ccccc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
The InChIKey is KXWRPRLNAZIISP-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)32-19-18-31-16-14-26(15-17-31)30-20-21-4-2-1-3-5-21/h1-13,26-27,30H,14-20H2.
What are the key properties of N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine?
N-benzyl-1-[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 N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine is sourced from PubChem (CID 155769422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).