5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid

C16H18F2N4O4S — CID 146182552

IUPAC5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid
SMILESCOC(=O)C1=C(CN2CC(C(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H18F2N4O4S/c1-26-15(25)10-5-20-12(13-19-2-3-27-13)21-11(10)7-22-6-9(14(23)24)4-16(17,18)8-22/h2-3,9H,4-8H2,1H3,(H,20,21)(H,23,24)
InChIKeyIVYKQJUPNQALDW-UHFFFAOYSA-N
MW400.41 g/mol
LogP0.96
Rot. Bonds5

About 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid

5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 146182552) has the molecular formula C16H18F2N4O4S and a molecular weight of 400.41 g/mol. Its IUPAC name is 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid
PubChem CID146182552
Molecular FormulaC16H18F2N4O4S
Molecular Weight400.41 g/mol
Exact Mass400.10
IUPAC Name5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid
SMILESCOC(=O)C1=C(CN2CC(C(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H18F2N4O4S/c1-26-15(25)10-5-20-12(13-19-2-3-27-13)21-11(10)7-22-6-9(14(23)24)4-16(17,18)8-22/h2-3,9H,4-8H2,1H3,(H,20,21)(H,23,24)
InChIKeyIVYKQJUPNQALDW-UHFFFAOYSA-N
XLogP0.96
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
CID 118409703
1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 123626015
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
CID 139302831
Ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139302843
2-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3,5,5-tetrafluoropiperidin-4-yl]oxyacetic acid
CID 139302847
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
CID 139302905
2-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid
CID 139303175
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid
CID 139303204
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
CID 142350496
Ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350522
Methyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350760
(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 144585305

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid (CID 146182552) is 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid is COC(=O)C1=C(CN2CC(C(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is IVYKQJUPNQALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O4S/c1-26-15(25)10-5-20-12(13-19-2-3-27-13)21-11(10)7-22-6-9(14(23)24)4-16(17,18)8-22/h2-3,9H,4-8H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).