S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate

C34H54FNO2S — CID 18703840

IUPACS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate
SMILESCCCCCCCCCCCCCCCCCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1
InChIInChI=1S/C34H54FNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(37)39-29-24-26-36(27-25-29)33(34(38)28-22-23-28)30-19-17-18-20-31(30)35/h17-20,28-29,33H,2-16,21-27H2,1H3
InChIKeyKARXAXFLFHPTON-UHFFFAOYSA-N
MW559.88 g/mol
LogP9.83
Rot. Bonds21

About S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate (PubChem CID 18703840) has the molecular formula C34H54FNO2S and a molecular weight of 559.88 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate.

Molecular Properties

Compound NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate
PubChem CID18703840
Molecular FormulaC34H54FNO2S
Molecular Weight559.88 g/mol
Exact Mass559.39
IUPAC NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate
SMILESCCCCCCCCCCCCCCCCCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1
InChIInChI=1S/C34H54FNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(37)39-29-24-26-36(27-25-29)33(34(38)28-22-23-28)30-19-17-18-20-31(30)35/h17-20,28-29,33H,2-16,21-27H2,1H3
InChIKeyKARXAXFLFHPTON-UHFFFAOYSA-N
XLogP9.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.88
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate
CID 18703857
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 18703832
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one
CID 174383220
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
CID 118753469
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate
CID 90975921
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate
CID 87662652
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate?
The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate (CID 18703840) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate.
What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate?
The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate is CCCCCCCCCCCCCCCCCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1.
What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate?
The InChIKey is KARXAXFLFHPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54FNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(37)39-29-24-26-36(27-25-29)33(34(38)28-22-23-28)30-19-17-18-20-31(30)35/h17-20,28-29,33H,2-16,21-27H2,1H3.
What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate?
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate has a molecular weight of 559.88 g/mol, XLogP of 9.83, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate is sourced from PubChem (CID 18703840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).