3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione

C33H38F3N5O3S — CID 58576910

IUPAC3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione
SMILESCc1ccc(COc2ccc(N3CCN(CCC(=S)N4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)cc2)cc1
InChIInChI=1S/C33H38F3N5O3S/c1-24-2-4-25(5-3-24)23-44-29-9-7-28(8-10-29)39-20-18-38(19-21-39)15-14-32(45)40-16-12-26(13-17-40)37-27-6-11-31(41(42)43)30(22-27)33(34,35)36/h2-11,22,26,37H,12-21,23H2,1H3
InChIKeyKJQBSESSNRWHAR-UHFFFAOYSA-N
MW641.76 g/mol
LogP6.92
Rot. Bonds10

About 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione

3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione (PubChem CID 58576910) has the molecular formula C33H38F3N5O3S and a molecular weight of 641.76 g/mol. Its IUPAC name is 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione.

Molecular Properties

Compound Name3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione
PubChem CID58576910
Molecular FormulaC33H38F3N5O3S
Molecular Weight641.76 g/mol
Exact Mass641.26
IUPAC Name3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione
SMILESCc1ccc(COc2ccc(N3CCN(CCC(=S)N4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)cc2)cc1
InChIInChI=1S/C33H38F3N5O3S/c1-24-2-4-25(5-3-24)23-44-29-9-7-28(8-10-29)39-20-18-38(19-21-39)15-14-32(45)40-16-12-26(13-17-40)37-27-6-11-31(41(42)43)30(22-27)33(34,35)36/h2-11,22,26,37H,12-21,23H2,1H3
InChIKeyKJQBSESSNRWHAR-UHFFFAOYSA-N
XLogP6.92
TPSA74.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione?
The IUPAC name of 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione (CID 58576910) is 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione.
What is the SMILES notation for 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione?
The canonical SMILES for 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione is Cc1ccc(COc2ccc(N3CCN(CCC(=S)N4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione?
The InChIKey is KJQBSESSNRWHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O3S/c1-24-2-4-25(5-3-24)23-44-29-9-7-28(8-10-29)39-20-18-38(19-21-39)15-14-32(45)40-16-12-26(13-17-40)37-27-6-11-31(41(42)43)30(22-27)33(34,35)36/h2-11,22,26,37H,12-21,23H2,1H3.
What are the key properties of 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione?
3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione has a molecular weight of 641.76 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1-thione is sourced from PubChem (CID 58576910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).