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

C71H69F3N2O4 — CID 58300734

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]phenyl]-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)cc4)cc3)cc2)CC1
InChIInChI=1S/C71H69F3N2O4/c1-6-7-9-12-46-15-17-47(18-16-46)48-19-21-49(22-20-48)50-23-25-52(26-24-50)68(77)75-55-31-27-51(28-32-55)58-43-59-60(44-63(58)78-5)67-57(66-64(59)61-41-45(2)42-62(71(72,73)74)65(61)69(66,3)4)35-36-70(80-67,53-13-10-8-11-14-53)54-29-33-56(34-30-54)76-37-39-79-40-38-76/h8,10-11,13-14,19-36,41-44,46-47H,6-7,9,12,15-18,37-40H2,1-5H3,(H,75,77)
InChIKeyNZQGYJYASIJFSE-UHFFFAOYSA-N
MW1071.34 g/mol
LogP18.11
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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58300734) has the molecular formula C71H69F3N2O4 and a molecular weight of 1071.34 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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID58300734
Molecular FormulaC71H69F3N2O4
Molecular Weight1071.34 g/mol
Exact Mass1070.52
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]phenyl]-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)cc4)cc3)cc2)CC1
InChIInChI=1S/C71H69F3N2O4/c1-6-7-9-12-46-15-17-47(18-16-46)48-19-21-49(22-20-48)50-23-25-52(26-24-50)68(77)75-55-31-27-51(28-32-55)58-43-59-60(44-63(58)78-5)67-57(66-64(59)61-41-45(2)42-62(71(72,73)74)65(61)69(66,3)4)35-36-70(80-67,53-13-10-8-11-14-53)54-29-33-56(34-30-54)76-37-39-79-40-38-76/h8,10-11,13-14,19-36,41-44,46-47H,6-7,9,12,15-18,37-40H2,1-5H3,(H,75,77)
InChIKeyNZQGYJYASIJFSE-UHFFFAOYSA-N
XLogP18.11
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.34
LogP ≤ 518.11
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]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-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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58300734) 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]phenyl]-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]phenyl]-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]phenyl]-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)cc4)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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is NZQGYJYASIJFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H69F3N2O4/c1-6-7-9-12-46-15-17-47(18-16-46)48-19-21-49(22-20-48)50-23-25-52(26-24-50)68(77)75-55-31-27-51(28-32-55)58-43-59-60(44-63(58)78-5)67-57(66-64(59)61-41-45(2)42-62(71(72,73)74)65(61)69(66,3)4)35-36-70(80-67,53-13-10-8-11-14-53)54-29-33-56(34-30-54)76-37-39-79-40-38-76/h8,10-11,13-14,19-36,41-44,46-47H,6-7,9,12,15-18,37-40H2,1-5H3,(H,75,77).
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]phenyl]-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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1071.34 g/mol, XLogP of 18.11, 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]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58300734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).