[1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate

C65H63ClF3N7O7 — CID 91543824

About [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate

[1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 91543824) has the molecular formula C65H63ClF3N7O7 and a molecular weight of 1146.71 g/mol. Its IUPAC name is [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
• PubChem CID: 91543824
• Molecular Formula: C65H63ClF3N7O7
• Molecular Weight: 1146.71 g/mol
• Exact Mass: 1145.44
• IUPAC Name: [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
• SMILES: CCCOc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)OC(=O)C3CCN(c4nccc(-c5cc(C)ccc5OCc5ccc(-c6ccc(OC)nc6)cc5C)n4)CC3)CC2)n1
• InChI: InChI=1S/C65H63ClF3N7O7/c1-6-31-80-59-35-46(51-15-14-50(66)36-54(51)65(67,68)69)10-12-49(59)39-82-58-17-8-41(3)33-53(58)56-20-26-71-64(74-56)76-29-23-44(24-30-76)62(78)83-61(77)43-21-27-75(28-22-43)63-70-25-19-55(73-63)52-32-40(2)7-16-57(52)81-38-48-11-9-45(34-42(48)4)47-13-18-60(79-5)72-37-47/h7-20,25-26,32-37,43-44H,6,21-24,27-31,38-39H2,1-5H3
• InChIKey: AGKSPPJKPPZFGV-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 151.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.71
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?

The IUPAC name of [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 91543824) is [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate is CCCOc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)OC(=O)C3CCN(c4nccc(-c5cc(C)ccc5OCc5ccc(-c6ccc(OC)nc6)cc5C)n4)CC3)CC2)n1.

What is the InChIKey of [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?

The InChIKey is AGKSPPJKPPZFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H63ClF3N7O7/c1-6-31-80-59-35-46(51-15-14-50(66)36-54(51)65(67,68)69)10-12-49(59)39-82-58-17-8-41(3)33-53(58)56-20-26-71-64(74-56)76-29-23-44(24-30-76)62(78)83-61(77)43-21-27-75(28-22-43)63-70-25-19-55(73-63)52-32-40(2)7-16-57(52)81-38-48-11-9-45(34-42(48)4)47-13-18-60(79-5)72-37-47/h7-20,25-26,32-37,43-44H,6,21-24,27-31,38-39H2,1-5H3.

What are the key properties of [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?

[1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 1146.71 g/mol, XLogP of 14.09, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carbonyl] 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 91543824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).