2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid

C20H21F4NO5S — CID 78422592

IUPAC2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C18H20FNO3S.C2HF3O2/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22;3-2(4,5)1(6)7/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22);(H,6,7)
InChIKeyKXEUQGYEXWHICC-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.49
Rot. Bonds5

About 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid

2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 78422592) has the molecular formula C20H21F4NO5S and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID78422592
Molecular FormulaC20H21F4NO5S
Molecular Weight463.45 g/mol
Exact Mass463.11
IUPAC Name2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C18H20FNO3S.C2HF3O2/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22;3-2(4,5)1(6)7/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22);(H,6,7)
InChIKeyKXEUQGYEXWHICC-UHFFFAOYSA-N
XLogP3.49
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid (CID 78422592) is 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KXEUQGYEXWHICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S.C2HF3O2/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22;3-2(4,5)1(6)7/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22);(H,6,7).
What are the key properties of 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 463.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 78422592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).