N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C71H70F3NO4 — CID 90007756

About N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 90007756) has the molecular formula C71H70F3NO4 and a molecular weight of 1058.34 g/mol. Its IUPAC name is N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• PubChem CID: 90007756
• Molecular Formula: C71H70F3NO4
• Molecular Weight: 1058.34 g/mol
• Exact Mass: 1057.53
• IUPAC Name: N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c7c(c8c(c6c5)-c5ccccc5C8(C)CC(F)(F)F)C=CC(c5ccc(OC)cc5)(c5ccc(OCCCC)cc5)O7)c(C)c4)cc3)cc2)CC1
• InChI: InChI=1S/C71H70F3NO4/c1-6-8-10-13-47-16-18-48(19-17-47)49-20-22-50(23-21-49)51-24-26-52(27-25-51)68(76)75-56-33-39-59(46(3)43-56)53-28-38-60-63(44-53)65-61-14-11-12-15-64(61)69(4,45-71(72,73)74)66(65)62-40-41-70(79-67(60)62,54-29-34-57(77-5)35-30-54)55-31-36-58(37-32-55)78-42-9-7-2/h11-12,14-15,20-41,43-44,47-48H,6-10,13,16-19,42,45H2,1-5H3,(H,75,76)
• InChIKey: UDTHJCXTNNLZFD-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.34
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The IUPAC name of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 90007756) is N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The canonical SMILES for N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c7c(c8c(c6c5)-c5ccccc5C8(C)CC(F)(F)F)C=CC(c5ccc(OC)cc5)(c5ccc(OCCCC)cc5)O7)c(C)c4)cc3)cc2)CC1.

What is the InChIKey of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The InChIKey is UDTHJCXTNNLZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H70F3NO4/c1-6-8-10-13-47-16-18-48(19-17-47)49-20-22-50(23-21-49)51-24-26-52(27-25-51)68(76)75-56-33-39-59(46(3)43-56)53-28-38-60-63(44-53)65-61-14-11-12-15-64(61)69(4,45-71(72,73)74)66(65)62-40-41-70(79-67(60)62,54-29-34-57(77-5)35-30-54)55-31-36-58(37-32-55)78-42-9-7-2/h11-12,14-15,20-41,43-44,47-48H,6-10,13,16-19,42,45H2,1-5H3,(H,75,76).

What are the key properties of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1058.34 g/mol, XLogP of 19.36, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 90007756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).