3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid

C27H30ClFN4O6S2 — CID 146643160

About 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid

3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid (PubChem CID 146643160) has the molecular formula C27H30ClFN4O6S2 and a molecular weight of 625.14 g/mol. Its IUPAC name is 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 146643160
• Molecular Formula: C27H30ClFN4O6S2
• Molecular Weight: 625.14 g/mol
• Exact Mass: 624.13
• IUPAC Name: 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCN(S(=O)(=O)C3CC(C)(C(=O)O)C3)CC2)NC(c2nccs2)=N[C@@H]1c1cccc(F)c1Cl
• InChI: InChI=1S/C27H30ClFN4O6S2/c1-3-39-25(34)19-21(15-7-10-33(11-8-15)41(37,38)16-13-27(2,14-16)26(35)36)31-23(24-30-9-12-40-24)32-22(19)17-5-4-6-18(29)20(17)28/h4-6,9,12,15-16,22H,3,7-8,10-11,13-14H2,1-2H3,(H,31,32)(H,35,36)/t16?,22-,27?/m1/s1
• InChIKey: MRLIHRLMLXZVGY-XVENHBLFSA-N
• XLogP: 4.14
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.14
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid (CID 146643160) is 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid is CCOC(=O)C1=C(C2CCN(S(=O)(=O)C3CC(C)(C(=O)O)C3)CC2)NC(c2nccs2)=N[C@@H]1c1cccc(F)c1Cl.

What is the InChIKey of 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is MRLIHRLMLXZVGY-XVENHBLFSA-N. The full InChI is InChI=1S/C27H30ClFN4O6S2/c1-3-39-25(34)19-21(15-7-10-33(11-8-15)41(37,38)16-13-27(2,14-16)26(35)36)31-23(24-30-9-12-40-24)32-22(19)17-5-4-6-18(29)20(17)28/h4-6,9,12,15-16,22H,3,7-8,10-11,13-14H2,1-2H3,(H,31,32)(H,35,36)/t16?,22-,27?/m1/s1.

What are the key properties of 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid?

3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 625.14 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 146643160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).