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

C24H30F2N2S — CID 155769427

IUPACN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(CC3CC3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30F2N2S/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)29-16-13-27-23-11-14-28(15-12-23)17-18-1-2-18/h3-10,18,23-24,27H,1-2,11-17H2
InChIKeyKKTKDZDDFZSWTB-UHFFFAOYSA-N
MW416.58 g/mol
LogP5.25
Rot. Bonds9

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

N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine (PubChem CID 155769427) has the molecular formula C24H30F2N2S and a molecular weight of 416.58 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine
PubChem CID155769427
Molecular FormulaC24H30F2N2S
Molecular Weight416.58 g/mol
Exact Mass416.21
IUPAC NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(CC3CC3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H30F2N2S/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)29-16-13-27-23-11-14-28(15-12-23)17-18-1-2-18/h3-10,18,23-24,27H,1-2,11-17H2
InChIKeyKKTKDZDDFZSWTB-UHFFFAOYSA-N
XLogP5.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.25
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 N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine (CID 155769427) is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine is Fc1ccc(C(SCCNC2CCN(CC3CC3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine?
The InChIKey is KKTKDZDDFZSWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2S/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)29-16-13-27-23-11-14-28(15-12-23)17-18-1-2-18/h3-10,18,23-24,27H,1-2,11-17H2.
What are the key properties of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine?
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(cyclopropylmethyl)piperidin-4-amine has a molecular weight of 416.58 g/mol, XLogP of 5.25, 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-(cyclopropylmethyl)piperidin-4-amine is sourced from PubChem (CID 155769427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).