2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid

C24H31FN2O3S — CID 58000395

IUPAC2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1
InChIInChI=1S/C24H31FN2O3S/c25-20-4-2-1-3-19(20)23(24(30)17-5-6-17)27-12-9-21(31)18(14-27)13-16-7-10-26(11-8-16)15-22(28)29/h1-4,13,16-17,21,23,31H,5-12,14-15H2,(H,28,29)/b18-13+
InChIKeyWNVZRPXDGRJQRC-QGOAFFKASA-N
MW446.59 g/mol
LogP3.57
Rot. Bonds7

About 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid

2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid (PubChem CID 58000395) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
PubChem CID58000395
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Name2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1
InChIInChI=1S/C24H31FN2O3S/c25-20-4-2-1-3-19(20)23(24(30)17-5-6-17)27-12-9-21(31)18(14-27)13-16-7-10-26(11-8-16)15-22(28)29/h1-4,13,16-17,21,23,31H,5-12,14-15H2,(H,28,29)/b18-13+
InChIKeyWNVZRPXDGRJQRC-QGOAFFKASA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
CID 87661947
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939
2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid
CID 11154679
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125671
3-[3-[(Z)-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
CID 87565828
3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
CID 23139288
5-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]pentanoic acid
CID 11155714
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125675
4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride
CID 87664019

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid (CID 58000395) is 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1.
What is the InChIKey of 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid?
The InChIKey is WNVZRPXDGRJQRC-QGOAFFKASA-N. The full InChI is InChI=1S/C24H31FN2O3S/c25-20-4-2-1-3-19(20)23(24(30)17-5-6-17)27-12-9-21(31)18(14-27)13-16-7-10-26(11-8-16)15-22(28)29/h1-4,13,16-17,21,23,31H,5-12,14-15H2,(H,28,29)/b18-13+.
What are the key properties of 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid?
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid has a molecular weight of 446.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 58000395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).