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

C25H28ClF3N4O4S — CID 144585298

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

1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane (PubChem CID 144585298) has the molecular formula C25H28ClF3N4O4S and a molecular weight of 573.04 g/mol. Its IUPAC name is 1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane
• PubChem CID: 144585298
• Molecular Formula: C25H28ClF3N4O4S
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.15
• IUPAC Name: 1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane
• SMILES: CC.CCOC(=O)C1=C(CN2CC(F)(F)CCC2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
• InChI: InChI=1S/C23H22ClF3N4O4S.C2H6/c1-2-35-22(34)16-14(10-31-11-23(26,27)7-6-15(31)21(32)33)29-19(20-28-8-9-36-20)30-18(16)12-4-3-5-13(25)17(12)24;1-2/h3-5,8-9,15,18H,2,6-7,10-11H2,1H3,(H,29,30)(H,32,33);1-2H3/t15?,18-;/m0./s1
• InChIKey: CFYJZAUQZRTEPD-PBCDJRLTSA-N
• XLogP: 5.05
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane (CID 144585298) is 1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane.

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

The canonical SMILES for 1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane is CC.CCOC(=O)C1=C(CN2CC(F)(F)CCC2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.

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

The InChIKey is CFYJZAUQZRTEPD-PBCDJRLTSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4S.C2H6/c1-2-35-22(34)16-14(10-31-11-23(26,27)7-6-15(31)21(32)33)29-19(20-28-8-9-36-20)30-18(16)12-4-3-5-13(25)17(12)24;1-2/h3-5,8-9,15,18H,2,6-7,10-11H2,1H3,(H,29,30)(H,32,33);1-2H3/t15?,18-;/m0./s1.

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

1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane has a molecular weight of 573.04 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane is sourced from PubChem (CID 144585298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).