4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid

C28H31ClF2N4O6S2 — CID 146591170

About 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid

4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid (PubChem CID 146591170) has the molecular formula C28H31ClF2N4O6S2 and a molecular weight of 657.16 g/mol. Its IUPAC name is 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 146591170
• Molecular Formula: C28H31ClF2N4O6S2
• Molecular Weight: 657.16 g/mol
• Exact Mass: 656.13
• IUPAC Name: 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)C3CCC(C)(C(=O)O)CC3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C28H31ClF2N4O6S2/c1-28(27(37)38)9-5-16(6-10-28)43(39,40)35-12-7-15(8-13-35)22-19(26(36)41-2)23(17-3-4-18(30)21(31)20(17)29)34-24(33-22)25-32-11-14-42-25/h3-4,11,14-16,23H,5-10,12-13H2,1-2H3,(H,33,34)(H,37,38)
• InChIKey: QXYXIJZBOKKZDU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.16
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid (CID 146591170) is 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid is COC(=O)C1=C(C2CCN(S(=O)(=O)C3CCC(C)(C(=O)O)CC3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

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

The InChIKey is QXYXIJZBOKKZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N4O6S2/c1-28(27(37)38)9-5-16(6-10-28)43(39,40)35-12-7-15(8-13-35)22-19(26(36)41-2)23(17-3-4-18(30)21(31)20(17)29)34-24(33-22)25-32-11-14-42-25/h3-4,11,14-16,23H,5-10,12-13H2,1-2H3,(H,33,34)(H,37,38).

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

4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 657.16 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146591170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).