4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione

C27H35F3N4OS — CID 58576390

IUPAC4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione
SMILESCc1ccc(N2CCN(CCCC(=S)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H35F3N4OS/c1-21-4-8-24(9-5-21)33-19-17-32(18-20-33)14-2-3-26(36)34-15-12-23(13-16-34)31-22-6-10-25(11-7-22)35-27(28,29)30/h4-11,23,31H,2-3,12-20H2,1H3
InChIKeyONJLFQWZJDCYCT-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.70
Rot. Bonds8

About 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione

4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione (PubChem CID 58576390) has the molecular formula C27H35F3N4OS and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione
PubChem CID58576390
Molecular FormulaC27H35F3N4OS
Molecular Weight520.67 g/mol
Exact Mass520.25
IUPAC Name4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione
SMILESCc1ccc(N2CCN(CCCC(=S)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H35F3N4OS/c1-21-4-8-24(9-5-21)33-19-17-32(18-20-33)14-2-3-26(36)34-15-12-23(13-16-34)31-22-6-10-25(11-7-22)35-27(28,29)30/h4-11,23,31H,2-3,12-20H2,1H3
InChIKeyONJLFQWZJDCYCT-UHFFFAOYSA-N
XLogP5.70
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
CID 58576408
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione
CID 130211422
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
CID 144994284
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
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 88872943
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
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
CID 89025332
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione?
The IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione (CID 58576390) is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione.
What is the SMILES notation for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione?
The canonical SMILES for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione is Cc1ccc(N2CCN(CCCC(=S)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione?
The InChIKey is ONJLFQWZJDCYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4OS/c1-21-4-8-24(9-5-21)33-19-17-32(18-20-33)14-2-3-26(36)34-15-12-23(13-16-34)31-22-6-10-25(11-7-22)35-27(28,29)30/h4-11,23,31H,2-3,12-20H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione?
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione has a molecular weight of 520.67 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione is sourced from PubChem (CID 58576390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).