2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

C27H35F3N4OS — CID 58576109

IUPAC2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H35F3N4OS/c1-20-3-7-24(8-4-20)33-17-15-32(16-18-33)19-21(2)26(35)34-13-11-23(12-14-34)31-22-5-9-25(10-6-22)36-27(28,29)30/h3-10,21,23,31H,11-19H2,1-2H3
InChIKeyVYKPSYYULMPYFB-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.47
Rot. Bonds7

About 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one

2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576109) has the molecular formula C27H35F3N4OS and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID58576109
Molecular FormulaC27H35F3N4OS
Molecular Weight520.67 g/mol
Exact Mass520.25
IUPAC Name2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H35F3N4OS/c1-20-3-7-24(8-4-20)33-17-15-32(16-18-33)19-21(2)26(35)34-13-11-23(12-14-34)31-22-5-9-25(10-6-22)36-27(28,29)30/h3-10,21,23,31H,11-19H2,1-2H3
InChIKeyVYKPSYYULMPYFB-UHFFFAOYSA-N
XLogP5.47
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one (CID 58576109) is 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is Cc1ccc(N2CCN(CC(C)C(=O)N3CCC(Nc4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is VYKPSYYULMPYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4OS/c1-20-3-7-24(8-4-20)33-17-15-32(16-18-33)19-21(2)26(35)34-13-11-23(12-14-34)31-22-5-9-25(10-6-22)36-27(28,29)30/h3-10,21,23,31H,11-19H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one?
2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 520.67 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).