1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

C23H22ClF3N4O4S — CID 90003216

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

1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 90003216) has the molecular formula C23H22ClF3N4O4S and a molecular weight of 542.97 g/mol. Its IUPAC name is 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
• PubChem CID: 90003216
• Molecular Formula: C23H22ClF3N4O4S
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.10
• IUPAC Name: 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CC(C(=O)O)CC(F)(F)C2)NC(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H22ClF3N4O4S/c1-11-9-36-20(28-11)19-29-16(8-31-7-12(21(32)33)6-23(26,27)10-31)17(22(34)35-2)18(30-19)14-4-3-13(25)5-15(14)24/h3-5,9,12,18H,6-8,10H2,1-2H3,(H,29,30)(H,32,33)
• InChIKey: IZCKYKZWHRIXST-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.97
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

The IUPAC name of 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 90003216) is 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is COC(=O)C1=C(CN2CC(C(=O)O)CC(F)(F)C2)NC(c2nc(C)cs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

The InChIKey is IZCKYKZWHRIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4S/c1-11-9-36-20(28-11)19-29-16(8-31-7-12(21(32)33)6-23(26,27)10-31)17(22(34)35-2)18(30-19)14-4-3-13(25)5-15(14)24/h3-5,9,12,18H,6-8,10H2,1-2H3,(H,29,30)(H,32,33).

What are the key properties of 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?

1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 542.97 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 90003216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).