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

C27H31Cl2F3N2S — CID 160788969

IUPAC1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(CNC2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H29F3N2S.2ClH/c28-23-7-1-20(2-8-23)19-31-26-13-15-32(16-14-26)17-18-33-27(21-3-9-24(29)10-4-21)22-5-11-25(30)12-6-22;;/h1-12,26-27,31H,13-19H2;2*1H
InChIKeyGXNWZPKPLXODCJ-UHFFFAOYSA-N
MW543.53 g/mol
LogP7.02
Rot. Bonds9

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

1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride (PubChem CID 160788969) has the molecular formula C27H31Cl2F3N2S and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride
PubChem CID160788969
Molecular FormulaC27H31Cl2F3N2S
Molecular Weight543.53 g/mol
Exact Mass542.15
IUPAC Name1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride
SMILESCl.Cl.Fc1ccc(CNC2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H29F3N2S.2ClH/c28-23-7-1-20(2-8-23)19-31-26-13-15-32(16-14-26)17-18-33-27(21-3-9-24(29)10-4-21)22-5-11-25(30)12-6-22;;/h1-12,26-27,31H,13-19H2;2*1H
InChIKeyGXNWZPKPLXODCJ-UHFFFAOYSA-N
XLogP7.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 142590703
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 142590713
1-[[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;dihydrochloride
CID 158257868
N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;dihydrochloride
CID 126650805
1-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 43234139
N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 22386980
N-[(3,5-difluorophenyl)methyl]-1-propylpiperidin-4-amine
CID 115708311
(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;methane;1-methylpiperidin-4-one
CID 157179730
N-[(4-iodophenyl)methyl]-1-propylpiperidin-4-amine
CID 65479012
N-[(4-methylsulfanylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 119107084
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-amine
CID 75515471
2-fluoro-4-[[(1-propylpiperidin-4-yl)amino]methyl]benzoic acid
CID 106699931

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride (CID 160788969) is 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride is Cl.Cl.Fc1ccc(CNC2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is GXNWZPKPLXODCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2S.2ClH/c28-23-7-1-20(2-8-23)19-31-26-13-15-32(16-14-26)17-18-33-27(21-3-9-24(29)10-4-21)22-5-11-25(30)12-6-22;;/h1-12,26-27,31H,13-19H2;2*1H.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride?
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 543.53 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 160788969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).