1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid

C19H18F2N2O4 — CID 177209232

IUPAC1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid
SMILESO=C=C1CCC(c2c(F)cc(N3CCC(C(=O)O)CC3)cc2F)C(=C=O)N1
InChIInChI=1S/C19H18F2N2O4/c20-15-7-13(23-5-3-11(4-6-23)19(26)27)8-16(21)18(15)14-2-1-12(9-24)22-17(14)10-25/h7-8,11,14,22H,1-6H2,(H,26,27)
InChIKeyWLUVAWPQSGUPFE-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.16
Rot. Bonds3

About 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid

1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid (PubChem CID 177209232) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid
PubChem CID177209232
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid
SMILESO=C=C1CCC(c2c(F)cc(N3CCC(C(=O)O)CC3)cc2F)C(=C=O)N1
InChIInChI=1S/C19H18F2N2O4/c20-15-7-13(23-5-3-11(4-6-23)19(26)27)8-16(21)18(15)14-2-1-12(9-24)22-17(14)10-25/h7-8,11,14,22H,1-6H2,(H,26,27)
InChIKeyWLUVAWPQSGUPFE-UHFFFAOYSA-N
XLogP2.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094
N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-fluoro-4-(3-formylazetidin-1-yl)benzamide
CID 176915019
2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]acetaldehyde
CID 166947439
ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161184
3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
CID 167264569
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 58305424
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 164924536
1-(1H-pyrazol-4-yl)piperidine-4-carboxylic acid
CID 82647068
piperidin-1-ylmethyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 176869474
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid (CID 177209232) is 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid is O=C=C1CCC(c2c(F)cc(N3CCC(C(=O)O)CC3)cc2F)C(=C=O)N1.
What is the InChIKey of 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid?
The InChIKey is WLUVAWPQSGUPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c20-15-7-13(23-5-3-11(4-6-23)19(26)27)8-16(21)18(15)14-2-1-12(9-24)22-17(14)10-25/h7-8,11,14,22H,1-6H2,(H,26,27).
What are the key properties of 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid?
1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid has a molecular weight of 376.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-bis(oxomethylidene)piperidin-3-yl]-3,5-difluorophenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177209232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).