1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione

C32H35F3N4O4S — CID 58576391

IUPAC1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione
SMILESO=[N+]([O-])c1ccc(OC2CCN(C(=S)CCN3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H35F3N4O4S/c33-32(34,35)29-22-28(10-11-30(29)39(40)41)43-27-12-16-38(17-13-27)31(44)14-15-36-18-20-37(21-19-36)25-6-8-26(9-7-25)42-23-24-4-2-1-3-5-24/h1-11,22,27H,12-21,23H2
InChIKeyZCNZJJZBMKICBL-UHFFFAOYSA-N
MW628.72 g/mol
LogP6.58
Rot. Bonds10

About 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione

1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione (PubChem CID 58576391) has the molecular formula C32H35F3N4O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione
PubChem CID58576391
Molecular FormulaC32H35F3N4O4S
Molecular Weight628.72 g/mol
Exact Mass628.23
IUPAC Name1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione
SMILESO=[N+]([O-])c1ccc(OC2CCN(C(=S)CCN3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H35F3N4O4S/c33-32(34,35)29-22-28(10-11-30(29)39(40)41)43-27-12-16-38(17-13-27)31(44)14-15-36-18-20-37(21-19-36)25-6-8-26(9-7-25)42-23-24-4-2-1-3-5-24/h1-11,22,27H,12-21,23H2
InChIKeyZCNZJJZBMKICBL-UHFFFAOYSA-N
XLogP6.58
TPSA71.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 56.58
H-Bond Donors ≤ 50
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 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione?
The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione (CID 58576391) is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione.
What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione?
The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione is O=[N+]([O-])c1ccc(OC2CCN(C(=S)CCN3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione?
The InChIKey is ZCNZJJZBMKICBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4S/c33-32(34,35)29-22-28(10-11-30(29)39(40)41)43-27-12-16-38(17-13-27)31(44)14-15-36-18-20-37(21-19-36)25-6-8-26(9-7-25)42-23-24-4-2-1-3-5-24/h1-11,22,27H,12-21,23H2.
What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione?
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione has a molecular weight of 628.72 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propane-1-thione is sourced from PubChem (CID 58576391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).