N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C70H67F3N2O4 — CID 87229138

About N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 87229138) has the molecular formula C70H67F3N2O4 and a molecular weight of 1057.31 g/mol. Its IUPAC name is N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• PubChem CID: 87229138
• Molecular Formula: C70H67F3N2O4
• Molecular Weight: 1057.31 g/mol
• Exact Mass: 1056.51
• IUPAC Name: N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8ccccc58)OC(c5ccc(OC)cc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)c(C(F)(F)F)c4)cc3)cc2)CC1
• InChI: InChI=1S/C70H67F3N2O4/c1-5-6-7-10-45-13-15-46(16-14-45)47-17-19-48(20-18-47)49-21-23-50(24-22-49)67(76)74-54-30-35-57(63(44-54)70(71,72)73)51-25-36-62-61(43-51)64-58-11-8-9-12-59(58)66-60(65(64)68(62,2)3)37-38-69(79-66,53-28-33-56(77-4)34-29-53)52-26-31-55(32-27-52)75-39-41-78-42-40-75/h8-9,11-12,17-38,43-46H,5-7,10,13-16,39-42H2,1-4H3,(H,74,76)
• InChIKey: GOASILVAKZUIGS-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.31
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The IUPAC name of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 87229138) is N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The canonical SMILES for N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8ccccc58)OC(c5ccc(OC)cc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)c(C(F)(F)F)c4)cc3)cc2)CC1.

What is the InChIKey of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The InChIKey is GOASILVAKZUIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67F3N2O4/c1-5-6-7-10-45-13-15-46(16-14-45)47-17-19-48(20-18-47)49-21-23-50(24-22-49)67(76)74-54-30-35-57(63(44-54)70(71,72)73)51-25-36-62-61(43-51)64-58-11-8-9-12-59(58)66-60(65(64)68(62,2)3)37-38-69(79-66,53-28-33-56(77-4)34-29-53)52-26-31-55(32-27-52)75-39-41-78-42-40-75/h8-9,11-12,17-38,43-46H,5-7,10,13-16,39-42H2,1-4H3,(H,74,76).

What are the key properties of N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1057.31 g/mol, XLogP of 17.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 87229138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).