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

C27H30ClFN4O6S2 — CID 137394022

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

4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid (PubChem CID 137394022) has the molecular formula C27H30ClFN4O6S2 and a molecular weight of 625.14 g/mol. Its IUPAC name is 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid
• PubChem CID: 137394022
• Molecular Formula: C27H30ClFN4O6S2
• Molecular Weight: 625.14 g/mol
• Exact Mass: 624.13
• IUPAC Name: 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)C3CCC(C(=O)O)CC3)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H30ClFN4O6S2/c1-39-27(36)21-22(15-8-11-33(12-9-15)41(37,38)18-5-2-16(3-6-18)26(34)35)31-24(25-30-10-13-40-25)32-23(21)19-7-4-17(29)14-20(19)28/h4,7,10,13-16,18,23H,2-3,5-6,8-9,11-12H2,1H3,(H,31,32)(H,34,35)/t16?,18?,23-/m1/s1
• InChIKey: PLYMBXHHKGGCOJ-OGRDWSCISA-N
• XLogP: 4.14
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• 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 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid (CID 137394022) is 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid is COC(=O)C1=C(C2CCN(S(=O)(=O)C3CCC(C(=O)O)CC3)CC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl.

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

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

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

4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 625.14 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 137394022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).