1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C28H34F6N4OS — CID 46946368

IUPAC1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCSc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H34F6N4OS/c1-40-25-9-6-22(19-24(25)28(32,33)34)35-21-10-13-38(14-11-21)26(39)3-2-12-36-15-17-37(18-16-36)23-7-4-20(5-8-23)27(29,30)31/h4-9,19,21,35H,2-3,10-18H2,1H3
InChIKeyIKFKDNHXKKBHHP-UHFFFAOYSA-N
MW588.66 g/mol
LogP6.45
Rot. Bonds8

About 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 46946368) has the molecular formula C28H34F6N4OS and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID46946368
Molecular FormulaC28H34F6N4OS
Molecular Weight588.66 g/mol
Exact Mass588.24
IUPAC Name1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESCSc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H34F6N4OS/c1-40-25-9-6-22(19-24(25)28(32,33)34)35-21-10-13-38(14-11-21)26(39)3-2-12-36-15-17-37(18-16-36)23-7-4-20(5-8-23)27(29,30)31/h4-9,19,21,35H,2-3,10-18H2,1H3
InChIKeyIKFKDNHXKKBHHP-UHFFFAOYSA-N
XLogP6.45
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 46946368) is 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is CSc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is IKFKDNHXKKBHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N4OS/c1-40-25-9-6-22(19-24(25)28(32,33)34)35-21-10-13-38(14-11-21)26(39)3-2-12-36-15-17-37(18-16-36)23-7-4-20(5-8-23)27(29,30)31/h4-9,19,21,35H,2-3,10-18H2,1H3.
What are the key properties of 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 588.66 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 46946368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).