4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one

C31H42F3N3OS — CID 58576134

IUPAC4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(N2CCC(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H42F3N3OS/c1-30(2,3)24-7-11-27(12-8-24)36-19-15-23(16-20-36)5-4-6-29(38)37-21-17-26(18-22-37)35-25-9-13-28(14-10-25)39-31(32,33)34/h7-14,23,26,35H,4-6,15-22H2,1-3H3
InChIKeySDLZWONJNODEOI-UHFFFAOYSA-N
MW561.76 g/mol
LogP8.09
Rot. Bonds8

About 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one

4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (PubChem CID 58576134) has the molecular formula C31H42F3N3OS and a molecular weight of 561.76 g/mol. Its IUPAC name is 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
PubChem CID58576134
Molecular FormulaC31H42F3N3OS
Molecular Weight561.76 g/mol
Exact Mass561.30
IUPAC Name4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(N2CCC(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H42F3N3OS/c1-30(2,3)24-7-11-27(12-8-24)36-19-15-23(16-20-36)5-4-6-29(38)37-21-17-26(18-22-37)35-25-9-13-28(14-10-25)39-31(32,33)34/h7-14,23,26,35H,4-6,15-22H2,1-3H3
InChIKeySDLZWONJNODEOI-UHFFFAOYSA-N
XLogP8.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (CID 58576134) is 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(N2CCC(CCCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The InChIKey is SDLZWONJNODEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N3OS/c1-30(2,3)24-7-11-27(12-8-24)36-19-15-23(16-20-36)5-4-6-29(38)37-21-17-26(18-22-37)35-25-9-13-28(14-10-25)39-31(32,33)34/h7-14,23,26,35H,4-6,15-22H2,1-3H3.
What are the key properties of 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one has a molecular weight of 561.76 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).