N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine

C25H34F2N2OS — CID 142590741

IUPACN-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine
SMILESCC(C)(C)CN1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H34F2N2OS/c1-25(2,3)18-29-15-12-23(13-16-29)28-14-17-31(30)24(19-4-8-21(26)9-5-19)20-6-10-22(27)11-7-20/h4-11,23-24,28H,12-18H2,1-3H3
InChIKeyVXPYZLOZKBNJQW-UHFFFAOYSA-N
MW448.62 g/mol
LogP4.90
Rot. Bonds8

About N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine

N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine (PubChem CID 142590741) has the molecular formula C25H34F2N2OS and a molecular weight of 448.62 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine
PubChem CID142590741
Molecular FormulaC25H34F2N2OS
Molecular Weight448.62 g/mol
Exact Mass448.24
IUPAC NameN-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine
SMILESCC(C)(C)CN1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H34F2N2OS/c1-25(2,3)18-29-15-12-23(13-16-29)28-14-17-31(30)24(19-4-8-21(26)9-5-19)20-6-10-22(27)11-7-20/h4-11,23-24,28H,12-18H2,1-3H3
InChIKeyVXPYZLOZKBNJQW-UHFFFAOYSA-N
XLogP4.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine (CID 142590741) is N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine is CC(C)(C)CN1CCC(NCCS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine?
The InChIKey is VXPYZLOZKBNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2OS/c1-25(2,3)18-29-15-12-23(13-16-29)28-14-17-31(30)24(19-4-8-21(26)9-5-19)20-6-10-22(27)11-7-20/h4-11,23-24,28H,12-18H2,1-3H3.
What are the key properties of N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine?
N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine has a molecular weight of 448.62 g/mol, XLogP of 4.90, 8 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)methylsulfinyl]ethyl]-1-(2,2-dimethylpropyl)piperidin-4-amine is sourced from PubChem (CID 142590741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).