4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

C22H20Cl3FN2O2S — CID 134921055

IUPAC4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESCc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H20Cl3FN2O2S/c1-14-2-8-18(9-3-14)31-22(20(28(29)30)19(23)21(24)25)27-12-10-16(11-13-27)15-4-6-17(26)7-5-15/h2-9,16H,10-13H2,1H3/b22-20-
InChIKeyKITRFQAARVJNFP-XDOYNYLZSA-N
MW501.84 g/mol
LogP7.44
Rot. Bonds6

About 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (PubChem CID 134921055) has the molecular formula C22H20Cl3FN2O2S and a molecular weight of 501.84 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
PubChem CID134921055
Molecular FormulaC22H20Cl3FN2O2S
Molecular Weight501.84 g/mol
Exact Mass500.03
IUPAC Name4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESCc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H20Cl3FN2O2S/c1-14-2-8-18(9-3-14)31-22(20(28(29)30)19(23)21(24)25)27-12-10-16(11-13-27)15-4-6-17(26)7-5-15/h2-9,16H,10-13H2,1H3/b22-20-
InChIKeyKITRFQAARVJNFP-XDOYNYLZSA-N
XLogP7.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The IUPAC name of 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (CID 134921055) is 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is Cc1ccc(S/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2CCC(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The InChIKey is KITRFQAARVJNFP-XDOYNYLZSA-N. The full InChI is InChI=1S/C22H20Cl3FN2O2S/c1-14-2-8-18(9-3-14)31-22(20(28(29)30)19(23)21(24)25)27-12-10-16(11-13-27)15-4-6-17(26)7-5-15/h2-9,16H,10-13H2,1H3/b22-20-.
What are the key properties of 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine has a molecular weight of 501.84 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 134921055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).