N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C68H64F2N2O3 — CID 58300753

IUPACN-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c7c(c8c(c6c5)-c5cc(F)cc(F)c5C8(C)C)C=CC(c5ccccc5)(c5ccc(N6CCOCC6)cc5)O7)cc4)cc3)cc2)CC1
InChIInChI=1S/C68H64F2N2O3/c1-4-5-7-10-44-13-15-45(16-14-44)46-17-19-47(20-18-46)48-21-23-50(24-22-48)66(73)71-55-30-25-49(26-31-55)51-27-34-57-59(41-51)62-60-42-54(69)43-61(70)63(60)67(2,3)64(62)58-35-36-68(75-65(57)58,52-11-8-6-9-12-52)53-28-32-56(33-29-53)72-37-39-74-40-38-72/h6,8-9,11-12,17-36,41-45H,4-5,7,10,13-16,37-40H2,1-3H3,(H,71,73)
InChIKeyHFZZVGPKIGTJJK-UHFFFAOYSA-N
MW995.27 g/mol
LogP17.05
Rot. Bonds12

About N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 58300753) has the molecular formula C68H64F2N2O3 and a molecular weight of 995.27 g/mol. Its IUPAC name is N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
PubChem CID58300753
Molecular FormulaC68H64F2N2O3
Molecular Weight995.27 g/mol
Exact Mass994.49
IUPAC NameN-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c7c(c8c(c6c5)-c5cc(F)cc(F)c5C8(C)C)C=CC(c5ccccc5)(c5ccc(N6CCOCC6)cc5)O7)cc4)cc3)cc2)CC1
InChIInChI=1S/C68H64F2N2O3/c1-4-5-7-10-44-13-15-45(16-14-44)46-17-19-47(20-18-46)48-21-23-50(24-22-48)66(73)71-55-30-25-49(26-31-55)51-27-34-57-59(41-51)62-60-42-54(69)43-61(70)63(60)67(2,3)64(62)58-35-36-68(75-65(57)58,52-11-8-6-9-12-52)53-28-32-56(33-29-53)72-37-39-74-40-38-72/h6,8-9,11-12,17-36,41-45H,4-5,7,10,13-16,37-40H2,1-3H3,(H,71,73)
InChIKeyHFZZVGPKIGTJJK-UHFFFAOYSA-N
XLogP17.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.27
LogP ≤ 517.05
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The IUPAC name of N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 58300753) is N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The canonical SMILES for N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c7c(c8c(c6c5)-c5cc(F)cc(F)c5C8(C)C)C=CC(c5ccccc5)(c5ccc(N6CCOCC6)cc5)O7)cc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
The InChIKey is HFZZVGPKIGTJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64F2N2O3/c1-4-5-7-10-44-13-15-45(16-14-44)46-17-19-47(20-18-46)48-21-23-50(24-22-48)66(73)71-55-30-25-49(26-31-55)51-27-34-57-59(41-51)62-60-42-54(69)43-61(70)63(60)67(2,3)64(62)58-35-36-68(75-65(57)58,52-11-8-6-9-12-52)53-28-32-56(33-29-53)72-37-39-74-40-38-72/h6,8-9,11-12,17-36,41-45H,4-5,7,10,13-16,37-40H2,1-3H3,(H,71,73).
What are the key properties of N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?
N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 995.27 g/mol, XLogP of 17.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[17,19-difluoro-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-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-11-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 58300753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).