Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C₅₂H₅₅Cl₃F₂N₅O₆- — CID 159518843

About Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 159518843) has the molecular formula C₅₂H₅₅Cl₃F₂N₅O₆- and a molecular weight of 990.40 g/mol. Its IUPAC name is tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 159518843
• Molecular Formula: C₅₂H₅₅Cl₃F₂N₅O₆-
• Molecular Weight: 990.40 g/mol
• Exact Mass: 988.32
• IUPAC Name: tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C1CCCC1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.[CH3-]
• InChI: InChI=1S/C23H21ClFN3O3.C18H13Cl2FN2O.C10H18O2.CH3/c1-31-19-8-7-16(21(25)20(19)15-4-2-5-17(24)11-15)10-14-12-26-23(27-13-14)28-9-3-6-18(28)22(29)30;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;1-10(2,3)12-9(11)8-6-4-5-7-8;/h2,4-5,7-8,11-13,18H,3,6,9-10H2,1H3,(H,29,30);2-6,8-10H,7H2,1H3;8H,4-7H2,1-3H3;1H3/q;;;-1
• InChIKey: MBNXAFNTABOKLQ-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 136.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.40
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 159518843) is tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)C1CCCC1.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.[CH3-].

What is the InChIKey of Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is MBNXAFNTABOKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3.C18H13Cl2FN2O.C10H18O2.CH3/c1-31-19-8-7-16(21(25)20(19)15-4-2-5-17(24)11-15)10-14-12-26-23(27-13-14)28-9-3-6-18(28)22(29)30;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;1-10(2,3)12-9(11)8-6-4-5-7-8;/h2,4-5,7-8,11-13,18H,3,6,9-10H2,1H3,(H,29,30);2-6,8-10H,7H2,1H3;8H,4-7H2,1-3H3;1H3/q;;;-1.

What are the key properties of Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?

Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 990.40 g/mol, XLogP of 12.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl cyclopentanecarboxylate;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159518843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159518843 — identifiers, structure, computed properties (public domain)

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