N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide

C25H32F2N2OS — CID 155769425

IUPACN-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H32F2N2OS/c1-25(2,3)24(30)28-22-12-14-29(15-13-22)16-17-31-23(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h4-11,22-23H,12-17H2,1-3H3,(H,28,30)
InChIKeyWIQUCYVPAOMSKB-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.41
Rot. Bonds7

About N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide

N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 155769425) has the molecular formula C25H32F2N2OS and a molecular weight of 446.61 g/mol. Its IUPAC name is N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide
PubChem CID155769425
Molecular FormulaC25H32F2N2OS
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC NameN-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H32F2N2OS/c1-25(2,3)24(30)28-22-12-14-29(15-13-22)16-17-31-23(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h4-11,22-23H,12-17H2,1-3H3,(H,28,30)
InChIKeyWIQUCYVPAOMSKB-UHFFFAOYSA-N
XLogP5.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide (CID 155769425) is N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is WIQUCYVPAOMSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2OS/c1-25(2,3)24(30)28-22-12-14-29(15-13-22)16-17-31-23(18-4-8-20(26)9-5-18)19-6-10-21(27)11-7-19/h4-11,22-23H,12-17H2,1-3H3,(H,28,30).
What are the key properties of N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide?
N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 446.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155769425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).