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

C27H32F6N4OS — CID 58576019

IUPAC4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F6N4OS/c28-26(29,30)20-3-7-23(8-4-20)36-18-16-35(17-19-36)13-1-2-25(38)37-14-11-22(12-15-37)34-21-5-9-24(10-6-21)39-27(31,32)33/h3-10,22,34H,1-2,11-19H2
InChIKeyRPEYXIGCAHNOSK-UHFFFAOYSA-N
MW574.64 g/mol
LogP6.32
Rot. Bonds8

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

4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (PubChem CID 58576019) has the molecular formula C27H32F6N4OS and a molecular weight of 574.64 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
PubChem CID58576019
Molecular FormulaC27H32F6N4OS
Molecular Weight574.64 g/mol
Exact Mass574.22
IUPAC Name4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F6N4OS/c28-26(29,30)20-3-7-23(8-4-20)36-18-16-35(17-19-36)13-1-2-25(38)37-14-11-22(12-15-37)34-21-5-9-24(10-6-21)39-27(31,32)33/h3-10,22,34H,1-2,11-19H2
InChIKeyRPEYXIGCAHNOSK-UHFFFAOYSA-N
XLogP6.32
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one (CID 58576019) is 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
The InChIKey is RPEYXIGCAHNOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N4OS/c28-26(29,30)20-3-7-23(8-4-20)36-18-16-35(17-19-36)13-1-2-25(38)37-14-11-22(12-15-37)34-21-5-9-24(10-6-21)39-27(31,32)33/h3-10,22,34H,1-2,11-19H2.
What are the key properties of 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one?
4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one has a molecular weight of 574.64 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).