N-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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

C72H71F3N2O4 — CID 58300748

IUPACN-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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(c5ccccc5)(c5ccc(N6CCOCC6)cc5)C=C8)C(C)(C)c5c-7cc(C)cc5C(F)(F)F)c(C)c4)cc3)cc2)CC1
InChIInChI=1S/C72H71F3N2O4/c1-7-8-10-13-47-16-18-48(19-17-47)49-20-22-50(23-21-49)51-24-26-52(27-25-51)69(78)76-55-30-33-57(46(3)42-55)59-43-60-61(44-64(59)79-6)68-58(67-65(60)62-40-45(2)41-63(72(73,74)75)66(62)70(67,4)5)34-35-71(81-68,53-14-11-9-12-15-53)54-28-31-56(32-29-54)77-36-38-80-39-37-77/h9,11-12,14-15,20-35,40-44,47-48H,7-8,10,13,16-19,36-39H2,1-6H3,(H,76,78)
InChIKeyGDLOSEHBMDPNFU-UHFFFAOYSA-N
MW1085.36 g/mol
LogP18.42
Rot. Bonds13

About N-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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 58300748) has the molecular formula C72H71F3N2O4 and a molecular weight of 1085.36 g/mol. Its IUPAC name is N-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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 CID58300748
Molecular FormulaC72H71F3N2O4
Molecular Weight1085.36 g/mol
Exact Mass1084.54
IUPAC NameN-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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(c5ccccc5)(c5ccc(N6CCOCC6)cc5)C=C8)C(C)(C)c5c-7cc(C)cc5C(F)(F)F)c(C)c4)cc3)cc2)CC1
InChIInChI=1S/C72H71F3N2O4/c1-7-8-10-13-47-16-18-48(19-17-47)49-20-22-50(23-21-49)51-24-26-52(27-25-51)69(78)76-55-30-33-57(46(3)42-55)59-43-60-61(44-64(59)79-6)68-58(67-65(60)62-40-45(2)41-63(72(73,74)75)66(62)70(67,4)5)34-35-71(81-68,53-14-11-9-12-15-53)54-28-31-56(32-29-54)77-36-38-80-39-37-77/h9,11-12,14-15,20-35,40-44,47-48H,7-8,10,13,16-19,36-39H2,1-6H3,(H,76,78)
InChIKeyGDLOSEHBMDPNFU-UHFFFAOYSA-N
XLogP18.42
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.36
LogP ≤ 518.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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 58300748) is N-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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(c5ccccc5)(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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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 GDLOSEHBMDPNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H71F3N2O4/c1-7-8-10-13-47-16-18-48(19-17-47)49-20-22-50(23-21-49)51-24-26-52(27-25-51)69(78)76-55-30-33-57(46(3)42-55)59-43-60-61(44-64(59)79-6)68-58(67-65(60)62-40-45(2)41-63(72(73,74)75)66(62)70(67,4)5)34-35-71(81-68,53-14-11-9-12-15-53)54-28-31-56(32-29-54)77-36-38-80-39-37-77/h9,11-12,14-15,20-35,40-44,47-48H,7-8,10,13,16-19,36-39H2,1-6H3,(H,76,78).
What are the key properties of N-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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 1085.36 g/mol, XLogP of 18.42, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-methoxy-17,21,21-trimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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 58300748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).