N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C73H73F3N2O5 — CID 58300684

IUPACN-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(N6CCOCC6)cc5)C=C8)C(C)(C)c5c-7cc(C)cc5C(F)(F)F)c(C)c4)cc3)cc2)CC1
InChIInChI=1S/C73H73F3N2O5/c1-8-9-10-11-47-12-14-48(15-13-47)49-16-18-50(19-17-49)51-20-22-52(23-21-51)70(79)77-55-28-33-58(46(3)42-55)60-43-61-62(44-65(60)81-7)69-59(68-66(61)63-40-45(2)41-64(73(74,75)76)67(63)71(68,4)5)34-35-72(83-69,54-26-31-57(80-6)32-27-54)53-24-29-56(30-25-53)78-36-38-82-39-37-78/h16-35,40-44,47-48H,8-15,36-39H2,1-7H3,(H,77,79)
InChIKeyYYHGINBHXWIQGY-UHFFFAOYSA-N
MW1115.39 g/mol
LogP18.43
Rot. Bonds14

About N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58300684) has the molecular formula C73H73F3N2O5 and a molecular weight of 1115.39 g/mol. Its IUPAC name is N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID58300684
Molecular FormulaC73H73F3N2O5
Molecular Weight1115.39 g/mol
Exact Mass1114.55
IUPAC NameN-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(N6CCOCC6)cc5)C=C8)C(C)(C)c5c-7cc(C)cc5C(F)(F)F)c(C)c4)cc3)cc2)CC1
InChIInChI=1S/C73H73F3N2O5/c1-8-9-10-11-47-12-14-48(15-13-47)49-16-18-50(19-17-49)51-20-22-52(23-21-51)70(79)77-55-28-33-58(46(3)42-55)60-43-61-62(44-65(60)81-7)69-59(68-66(61)63-40-45(2)41-64(73(74,75)76)67(63)71(68,4)5)34-35-72(83-69,54-26-31-57(80-6)32-27-54)53-24-29-56(30-25-53)78-36-38-82-39-37-78/h16-35,40-44,47-48H,8-15,36-39H2,1-7H3,(H,77,79)
InChIKeyYYHGINBHXWIQGY-UHFFFAOYSA-N
XLogP18.43
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.39
LogP ≤ 518.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The IUPAC name of N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58300684) is N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The canonical SMILES for N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(N6CCOCC6)cc5)C=C8)C(C)(C)c5c-7cc(C)cc5C(F)(F)F)c(C)c4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is YYHGINBHXWIQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H73F3N2O5/c1-8-9-10-11-47-12-14-48(15-13-47)49-16-18-50(19-17-49)51-20-22-52(23-21-51)70(79)77-55-28-33-58(46(3)42-55)60-43-61-62(44-65(60)81-7)69-59(68-66(61)63-40-45(2)41-64(73(74,75)76)67(63)71(68,4)5)34-35-72(83-69,54-26-31-57(80-6)32-27-54)53-24-29-56(30-25-53)78-36-38-82-39-37-78/h16-35,40-44,47-48H,8-15,36-39H2,1-7H3,(H,77,79).
What are the key properties of N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1115.39 g/mol, XLogP of 18.43, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-methoxy-5-(4-methoxyphenyl)-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-19-(trifluoromethyl)-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-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58300684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).