N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C70H67F3N2O3 — CID 58283017

IUPACN-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccccc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)c(C)c4)cc3)cc2)CC1
InChIInChI=1S/C70H67F3N2O3/c1-5-6-8-11-46-14-16-47(17-15-46)48-18-20-49(21-19-48)50-22-24-51(25-23-50)67(76)74-56-30-34-58(45(2)42-56)52-26-35-63-62(43-52)64-59-33-29-55(70(71,72)73)44-61(59)66-60(65(64)68(63,3)4)36-37-69(78-66,53-12-9-7-10-13-53)54-27-31-57(32-28-54)75-38-40-77-41-39-75/h7,9-10,12-13,18-37,42-44,46-47H,5-6,8,11,14-17,38-41H2,1-4H3,(H,74,76)
InChIKeyLCBKEPLBZNMLEI-UHFFFAOYSA-N
MW1041.31 g/mol
LogP18.10
Rot. Bonds12

About N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58283017) has the molecular formula C70H67F3N2O3 and a molecular weight of 1041.31 g/mol. Its IUPAC name is N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID58283017
Molecular FormulaC70H67F3N2O3
Molecular Weight1041.31 g/mol
Exact Mass1040.51
IUPAC NameN-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccccc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)c(C)c4)cc3)cc2)CC1
InChIInChI=1S/C70H67F3N2O3/c1-5-6-8-11-46-14-16-47(17-15-46)48-18-20-49(21-19-48)50-22-24-51(25-23-50)67(76)74-56-30-34-58(45(2)42-56)52-26-35-63-62(43-52)64-59-33-29-55(70(71,72)73)44-61(59)66-60(65(64)68(63,3)4)36-37-69(78-66,53-12-9-7-10-13-53)54-27-31-57(32-28-54)75-38-40-77-41-39-75/h7,9-10,12-13,18-37,42-44,46-47H,5-6,8,11,14-17,38-41H2,1-4H3,(H,74,76)
InChIKeyLCBKEPLBZNMLEI-UHFFFAOYSA-N
XLogP18.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.31
LogP ≤ 518.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The IUPAC name of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58283017) is N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The canonical SMILES for N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c(c5)-c5c(c7c(c8cc(C(F)(F)F)ccc58)OC(c5ccccc5)(c5ccc(N8CCOCC8)cc5)C=C7)C6(C)C)c(C)c4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is LCBKEPLBZNMLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67F3N2O3/c1-5-6-8-11-46-14-16-47(17-15-46)48-18-20-49(21-19-48)50-22-24-51(25-23-50)67(76)74-56-30-34-58(45(2)42-56)52-26-35-63-62(43-52)64-59-33-29-55(70(71,72)73)44-61(59)66-60(65(64)68(63,3)4)36-37-69(78-66,53-12-9-7-10-13-53)54-27-31-57(32-28-54)75-38-40-77-41-39-75/h7,9-10,12-13,18-37,42-44,46-47H,5-6,8,11,14-17,38-41H2,1-4H3,(H,74,76).
What are the key properties of N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1041.31 g/mol, XLogP of 18.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58283017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).