1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid

C33H36F2N2O5S — CID 21471950

IUPAC1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid
SMILESCCc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)sc2c1CCN(C(C)=O)C2.O=C(O)C(=O)O
InChIInChI=1S/C31H34F2N2OS.C2H2O4/c1-3-27-28-14-19-35(21(2)36)20-30(28)37-29(27)15-18-34-16-12-24(13-17-34)31(22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23;3-1(4)2(5)6/h4-11H,3,12-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJWBDDIDXGGIXCH-UHFFFAOYSA-N
MW610.72 g/mol
LogP5.79
Rot. Bonds6

About 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid

1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid (PubChem CID 21471950) has the molecular formula C33H36F2N2O5S and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid
PubChem CID21471950
Molecular FormulaC33H36F2N2O5S
Molecular Weight610.72 g/mol
Exact Mass610.23
IUPAC Name1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid
SMILESCCc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)sc2c1CCN(C(C)=O)C2.O=C(O)C(=O)O
InChIInChI=1S/C31H34F2N2OS.C2H2O4/c1-3-27-28-14-19-35(21(2)36)20-30(28)37-29(27)15-18-34-16-12-24(13-17-34)31(22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23;3-1(4)2(5)6/h4-11H,3,12-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJWBDDIDXGGIXCH-UHFFFAOYSA-N
XLogP5.79
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethyl-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 21471956
1-[3-ethyl-2-[2-[4-(7-methyl-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;hydrochloride
CID 21471833
1-[3-ethyl-2-[2-[4-(5-methyl-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 21472011
1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 21471909
1-[2-[2-[4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 21471768
4-[(4-fluorophenyl)-phenylmethylidene]-1-propylpiperidine
CID 123768930
6-acetyl-2-[(4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861161
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 58060679
5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid
CID 67755562
N-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]benzamide
CID 10598845
ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate
CID 19915762
11-acetyl-6-[(4-fluorophenyl)methyl]-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879387

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid?
The IUPAC name of 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid (CID 21471950) is 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid is CCc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)sc2c1CCN(C(C)=O)C2.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid?
The InChIKey is JWBDDIDXGGIXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2OS.C2H2O4/c1-3-27-28-14-19-35(21(2)36)20-30(28)37-29(27)15-18-34-16-12-24(13-17-34)31(22-4-8-25(32)9-5-22)23-6-10-26(33)11-7-23;3-1(4)2(5)6/h4-11H,3,12-20H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid?
1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid has a molecular weight of 610.72 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone;oxalic acid is sourced from PubChem (CID 21471950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).