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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C72H71F3N2O5 — CID 58300713

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]phenyl]-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)cc4)cc3)cc2)CC1
InChIInChI=1S/C72H71F3N2O5/c1-7-8-9-10-46-11-13-47(14-12-46)48-15-17-49(18-16-48)50-19-21-52(22-20-50)69(78)76-55-29-23-51(24-30-55)59-43-60-61(44-64(59)80-6)68-58(67-65(60)62-41-45(2)42-63(72(73,74)75)66(62)70(67,3)4)35-36-71(82-68,54-27-33-57(79-5)34-28-54)53-25-31-56(32-26-53)77-37-39-81-40-38-77/h15-36,41-44,46-47H,7-14,37-40H2,1-6H3,(H,76,78)
InChIKeyITXLRGLKSFLCBL-UHFFFAOYSA-N
MW1101.36 g/mol
LogP18.12
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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58300713) has the molecular formula C72H71F3N2O5 and a molecular weight of 1101.36 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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID58300713
Molecular FormulaC72H71F3N2O5
Molecular Weight1101.36 g/mol
Exact Mass1100.53
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]phenyl]-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)cc4)cc3)cc2)CC1
InChIInChI=1S/C72H71F3N2O5/c1-7-8-9-10-46-11-13-47(14-12-46)48-15-17-49(18-16-48)50-19-21-52(22-20-50)69(78)76-55-29-23-51(24-30-55)59-43-60-61(44-64(59)80-6)68-58(67-65(60)62-41-45(2)42-63(72(73,74)75)66(62)70(67,3)4)35-36-71(82-68,54-27-33-57(79-5)34-28-54)53-25-31-56(32-26-53)77-37-39-81-40-38-77/h15-36,41-44,46-47H,7-14,37-40H2,1-6H3,(H,76,78)
InChIKeyITXLRGLKSFLCBL-UHFFFAOYSA-N
XLogP18.12
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.36
LogP ≤ 518.12
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]phenyl]-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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58300713) 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]phenyl]-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]phenyl]-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]phenyl]-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)cc4)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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is ITXLRGLKSFLCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H71F3N2O5/c1-7-8-9-10-46-11-13-47(14-12-46)48-15-17-49(18-16-48)50-19-21-52(22-20-50)69(78)76-55-29-23-51(24-30-55)59-43-60-61(44-64(59)80-6)68-58(67-65(60)62-41-45(2)42-63(72(73,74)75)66(62)70(67,3)4)35-36-71(82-68,54-27-33-57(79-5)34-28-54)53-25-31-56(32-26-53)77-37-39-81-40-38-77/h15-36,41-44,46-47H,7-14,37-40H2,1-6H3,(H,76,78).
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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1101.36 g/mol, XLogP of 18.12, 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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58300713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).