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

C28H29F5N2S — CID 142590753

IUPACN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H29F5N2S/c29-24-9-3-21(4-10-24)27(22-5-11-25(30)12-6-22)36-18-15-34-26-13-16-35(17-14-26)19-20-1-7-23(8-2-20)28(31,32)33/h1-12,26-27,34H,13-19H2
InChIKeySDISULJMGRDCFH-UHFFFAOYSA-N
MW520.61 g/mol
LogP7.06
Rot. Bonds9

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

N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine (PubChem CID 142590753) has the molecular formula C28H29F5N2S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
PubChem CID142590753
Molecular FormulaC28H29F5N2S
Molecular Weight520.61 g/mol
Exact Mass520.20
IUPAC NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H29F5N2S/c29-24-9-3-21(4-10-24)27(22-5-11-25(30)12-6-22)36-18-15-34-26-13-16-35(17-14-26)19-20-1-7-23(8-2-20)28(31,32)33/h1-12,26-27,34H,13-19H2
InChIKeySDISULJMGRDCFH-UHFFFAOYSA-N
XLogP7.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 57.06
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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Related Compounds

1-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 4846969
Benzhydryl-{2-[1-(3,4-difluoro-benzyl)-piperidin-4-yl]-ethyl}-amine
CID 9953925
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
1-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidin-4-amine
CID 11325506
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 44322524
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-[2-(4-fluoro-phenyl)-ethyl]-amine
CID 44400949
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-[2-(4-trifluoromethyl-phenyl)-ethyl]-amine
CID 44401085
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-phenethyl-amine
CID 44401146
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 142590699
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 142590703

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine (CID 142590753) is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine is Fc1ccc(C(SCCNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
The InChIKey is SDISULJMGRDCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N2S/c29-24-9-3-21(4-10-24)27(22-5-11-25(30)12-6-22)36-18-15-34-26-13-16-35(17-14-26)19-20-1-7-23(8-2-20)28(31,32)33/h1-12,26-27,34H,13-19H2.
What are the key properties of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine?
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine has a molecular weight of 520.61 g/mol, XLogP of 7.06, 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-(trifluoromethyl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 142590753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).