(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine

C21H20ClF2NO4S — CID 160813578

IUPAC(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
SMILESFc1ccc(Sc2ccc(Cl)cc2F)c(C2CCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H16ClF2NS.C4H4O4/c18-12-1-3-17(15(20)9-12)22-16-4-2-13(19)10-14(16)11-5-7-21-8-6-11;5-3(6)1-2-4(7)8/h1-4,9-11,21H,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySEPOSVVFUXWWQE-WLHGVMLRSA-N
MW455.91 g/mol
LogP4.95
Rot. Bonds5

About (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine

(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine (PubChem CID 160813578) has the molecular formula C21H20ClF2NO4S and a molecular weight of 455.91 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
PubChem CID160813578
Molecular FormulaC21H20ClF2NO4S
Molecular Weight455.91 g/mol
Exact Mass455.08
IUPAC Name(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
SMILESFc1ccc(Sc2ccc(Cl)cc2F)c(C2CCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H16ClF2NS.C4H4O4/c18-12-1-3-17(15(20)9-12)22-16-4-2-13(19)10-14(16)11-5-7-21-8-6-11;5-3(6)1-2-4(7)8/h1-4,9-11,21H,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySEPOSVVFUXWWQE-WLHGVMLRSA-N
XLogP4.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-chlorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11151403
4-[2-(2,3-dichlorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11405596
4-[2-(2-chloro-4-fluorophenyl)sulfanyl-5-methylphenyl]piperidine
CID 11279102
4-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]piperidine
CID 11415864
4-[4-fluoro-2-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine
CID 11381601
4-[5-fluoro-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine
CID 11427529
4-[2-(2-chloro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine
CID 11174944
4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
CID 140503528
2-(4-chloro-2-fluorophenyl)-1-piperidin-4-ylethanone
CID 114863179
4-(2-bromo-5-fluorophenyl)piperidine
CID 84709377
4-(5-fluoro-2-propan-2-ylphenyl)piperidine
CID 84788145
4-[5-methoxy-2-(4-methoxy-2-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
CID 158613641

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine (CID 160813578) is (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine is Fc1ccc(Sc2ccc(Cl)cc2F)c(C2CCNCC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine?
The InChIKey is SEPOSVVFUXWWQE-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H16ClF2NS.C4H4O4/c18-12-1-3-17(15(20)9-12)22-16-4-2-13(19)10-14(16)11-5-7-21-8-6-11;5-3(6)1-2-4(7)8/h1-4,9-11,21H,5-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine?
(E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine has a molecular weight of 455.91 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[2-(4-chloro-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine is sourced from PubChem (CID 160813578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).