N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide

C26H34F2N2OS — CID 155769442

IUPACN-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H34F2N2OS/c1-26(2,3)18-24(31)29-23-12-14-30(15-13-23)16-17-32-25(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23,25H,12-18H2,1-3H3,(H,29,31)
InChIKeyOMXOJCLEVBWYIO-UHFFFAOYSA-N
MW460.63 g/mol
LogP5.80
Rot. Bonds8

About N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide

N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide (PubChem CID 155769442) has the molecular formula C26H34F2N2OS and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide
PubChem CID155769442
Molecular FormulaC26H34F2N2OS
Molecular Weight460.63 g/mol
Exact Mass460.24
IUPAC NameN-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H34F2N2OS/c1-26(2,3)18-24(31)29-23-12-14-30(15-13-23)16-17-32-25(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23,25H,12-18H2,1-3H3,(H,29,31)
InChIKeyOMXOJCLEVBWYIO-UHFFFAOYSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 55.80
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]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide (CID 155769442) is N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=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]-3,3-dimethylbutanamide?
The InChIKey is OMXOJCLEVBWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2OS/c1-26(2,3)18-24(31)29-23-12-14-30(15-13-23)16-17-32-25(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-11,23,25H,12-18H2,1-3H3,(H,29,31).
What are the key properties of N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide?
N-[1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-yl]-3,3-dimethylbutanamide has a molecular weight of 460.63 g/mol, XLogP of 5.80, 8 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 155769442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).