1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C22H24F3N3O2S — CID 89246357

IUPAC1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC=C(Oc1ccc(CCN2CCN(C(=O)C(F)(F)F)CC2)cc1)Sc1ccccc1N
InChIInChI=1S/C22H24F3N3O2S/c1-16(31-20-5-3-2-4-19(20)26)30-18-8-6-17(7-9-18)10-11-27-12-14-28(15-13-27)21(29)22(23,24)25/h2-9H,1,10-15,26H2
InChIKeyPQXMPPKYHWGQOV-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.16
Rot. Bonds7

About 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 89246357) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID89246357
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC Name1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC=C(Oc1ccc(CCN2CCN(C(=O)C(F)(F)F)CC2)cc1)Sc1ccccc1N
InChIInChI=1S/C22H24F3N3O2S/c1-16(31-20-5-3-2-4-19(20)26)30-18-8-6-17(7-9-18)10-11-27-12-14-28(15-13-27)21(29)22(23,24)25/h2-9H,1,10-15,26H2
InChIKeyPQXMPPKYHWGQOV-UHFFFAOYSA-N
XLogP4.16
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 89246357) is 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone is C=C(Oc1ccc(CCN2CCN(C(=O)C(F)(F)F)CC2)cc1)Sc1ccccc1N.
What is the InChIKey of 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is PQXMPPKYHWGQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-16(31-20-5-3-2-4-19(20)26)30-18-8-6-17(7-9-18)10-11-27-12-14-28(15-13-27)21(29)22(23,24)25/h2-9H,1,10-15,26H2.
What are the key properties of 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 451.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[1-(2-aminophenyl)sulfanylethenoxy]phenyl]ethyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 89246357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).