1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C26H32ClF3N4OS — CID 70845347

IUPAC1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(Cl)c(S)c2)CC1
InChIInChI=1S/C26H32ClF3N4OS/c27-23-8-5-21(18-24(23)36)31-20-9-12-34(13-10-20)25(35)2-1-11-32-14-16-33(17-15-32)22-6-3-19(4-7-22)26(28,29)30/h3-8,18,20,31,36H,1-2,9-17H2
InChIKeyYTWNFUBMTPUKGF-UHFFFAOYSA-N
MW541.08 g/mol
LogP5.65
Rot. Bonds7

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

1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 70845347) has the molecular formula C26H32ClF3N4OS and a molecular weight of 541.08 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID70845347
Molecular FormulaC26H32ClF3N4OS
Molecular Weight541.08 g/mol
Exact Mass540.19
IUPAC Name1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(Cl)c(S)c2)CC1
InChIInChI=1S/C26H32ClF3N4OS/c27-23-8-5-21(18-24(23)36)31-20-9-12-34(13-10-20)25(35)2-1-11-32-14-16-33(17-15-32)22-6-3-19(4-7-22)26(28,29)30/h3-8,18,20,31,36H,1-2,9-17H2
InChIKeyYTWNFUBMTPUKGF-UHFFFAOYSA-N
XLogP5.65
TPSA38.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.08
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
N'-(methyldiazenyl)-4-[[1-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 171929008
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 88872885
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
CID 144994284
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981
2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 88872943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 70845347) is 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Nc2ccc(Cl)c(S)c2)CC1.
What is the InChIKey of 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is YTWNFUBMTPUKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4OS/c27-23-8-5-21(18-24(23)36)31-20-9-12-34(13-10-20)25(35)2-1-11-32-14-16-33(17-15-32)22-6-3-19(4-7-22)26(28,29)30/h3-8,18,20,31,36H,1-2,9-17H2.
What are the key properties of 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 541.08 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70845347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).