fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate

C22H23ClFNO3S — CID 166109185

IUPACfluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(OF)C1CCN(C(=O)/C(=C/C2=C(Cl)CCC=C2)CSc2ccccc2)CC1
InChIInChI=1S/C22H23ClFNO3S/c23-20-9-5-4-6-17(20)14-18(15-29-19-7-2-1-3-8-19)21(26)25-12-10-16(11-13-25)22(27)28-24/h1-4,6-8,14,16H,5,9-13,15H2/b18-14+
InChIKeyBBBJAOBDMDLAID-NBVRZTHBSA-N
MW435.95 g/mol
LogP5.21
Rot. Bonds6

About fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate

fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 166109185) has the molecular formula C22H23ClFNO3S and a molecular weight of 435.95 g/mol. Its IUPAC name is fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namefluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID166109185
Molecular FormulaC22H23ClFNO3S
Molecular Weight435.95 g/mol
Exact Mass435.11
IUPAC Namefluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(OF)C1CCN(C(=O)/C(=C/C2=C(Cl)CCC=C2)CSc2ccccc2)CC1
InChIInChI=1S/C22H23ClFNO3S/c23-20-9-5-4-6-17(20)14-18(15-29-19-7-2-1-3-8-19)21(26)25-12-10-16(11-13-25)22(27)28-24/h1-4,6-8,14,16H,5,9-13,15H2/b18-14+
InChIKeyBBBJAOBDMDLAID-NBVRZTHBSA-N
XLogP5.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate (CID 166109185) is fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate is O=C(OF)C1CCN(C(=O)/C(=C/C2=C(Cl)CCC=C2)CSc2ccccc2)CC1.
What is the InChIKey of fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is BBBJAOBDMDLAID-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H23ClFNO3S/c23-20-9-5-4-6-17(20)14-18(15-29-19-7-2-1-3-8-19)21(26)25-12-10-16(11-13-25)22(27)28-24/h1-4,6-8,14,16H,5,9-13,15H2/b18-14+.
What are the key properties of fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate?
fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 435.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 1-[(Z)-3-(2-chlorocyclohexa-1,5-dien-1-yl)-2-(phenylsulfanylmethyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 166109185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).