4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide

C27H32F6N4OS — CID 46946969

IUPAC4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NC1CCN(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F6N4OS/c28-26(29,30)20-3-5-22(6-4-20)37-18-16-35(17-19-37)13-1-2-25(38)34-21-11-14-36(15-12-21)23-7-9-24(10-8-23)39-27(31,32)33/h3-10,21H,1-2,11-19H2,(H,34,38)
InChIKeyDXUXOVDOBFKSEE-UHFFFAOYSA-N
MW574.64 g/mol
LogP6.00
Rot. Bonds8

About 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide

4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide (PubChem CID 46946969) 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]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide
PubChem CID46946969
Molecular FormulaC27H32F6N4OS
Molecular Weight574.64 g/mol
Exact Mass574.22
IUPAC Name4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NC1CCN(c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F6N4OS/c28-26(29,30)20-3-5-22(6-4-20)37-18-16-35(17-19-37)13-1-2-25(38)34-21-11-14-36(15-12-21)23-7-9-24(10-8-23)39-27(31,32)33/h3-10,21H,1-2,11-19H2,(H,34,38)
InChIKeyDXUXOVDOBFKSEE-UHFFFAOYSA-N
XLogP6.00
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 ≤ 56.00
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]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide?
The IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide (CID 46946969) is 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide.
What is the SMILES notation for 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide?
The canonical SMILES for 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide is O=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NC1CCN(c2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide?
The InChIKey is DXUXOVDOBFKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N4OS/c28-26(29,30)20-3-5-22(6-4-20)37-18-16-35(17-19-37)13-1-2-25(38)34-21-11-14-36(15-12-21)23-7-9-24(10-8-23)39-27(31,32)33/h3-10,21H,1-2,11-19H2,(H,34,38).
What are the key properties of 4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide?
4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide has a molecular weight of 574.64 g/mol, XLogP of 6.00, 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]-N-[1-[4-(trifluoromethylsulfanyl)phenyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 46946969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).