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

C27H29ClF2N2S — CID 142590713

IUPAC1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
SMILESFc1ccc(C(SCCN2CCC(NCc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29ClF2N2S/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
InChIKeyGRENBJUHRLRENS-UHFFFAOYSA-N
MW487.06 g/mol
LogP6.70
Rot. Bonds9

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

1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine (PubChem CID 142590713) has the molecular formula C27H29ClF2N2S and a molecular weight of 487.06 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
PubChem CID142590713
Molecular FormulaC27H29ClF2N2S
Molecular Weight487.06 g/mol
Exact Mass486.17
IUPAC Name1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
SMILESFc1ccc(C(SCCN2CCC(NCc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29ClF2N2S/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
InChIKeyGRENBJUHRLRENS-UHFFFAOYSA-N
XLogP6.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.06
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine (CID 142590713) is 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine is Fc1ccc(C(SCCN2CCC(NCc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine?
The InChIKey is GRENBJUHRLRENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2S/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.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine?
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine has a molecular weight of 487.06 g/mol, XLogP of 6.70, 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-chlorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 142590713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).