4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide

C92H78F6N4O10 — CID 163923717

IUPAC4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccc4ccccc4c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccc4ccccc4c2)C3=O)cc1
InChIInChI=1S/C92H78F6N4O10/c1-87(2,3)53-23-33-59(34-24-53)109-69-43-63-73-64(84(106)101(83(63)105)67(47-91(93,94)95)81(103)99-57-31-21-49-17-13-15-19-51(49)41-57)45-71(111-61-37-27-55(28-38-61)89(7,8)9)77-78-72(112-62-39-29-56(30-40-62)90(10,11)12)46-66-74-65(44-70(76(80(74)78)75(69)79(73)77)110-60-35-25-54(26-36-60)88(4,5)6)85(107)102(86(66)108)68(48-92(96,97)98)82(104)100-58-32-22-50-18-14-16-20-52(50)42-58/h13-46,67-68H,47-48H2,1-12H3,(H,99,103)(H,100,104)
InChIKeyRCQFYPKWHOEELI-UHFFFAOYSA-N
MW1513.64 g/mol
LogP23.51
Rot. Bonds16

About 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide

4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide (PubChem CID 163923717) has the molecular formula C92H78F6N4O10 and a molecular weight of 1513.64 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide
PubChem CID163923717
Molecular FormulaC92H78F6N4O10
Molecular Weight1513.64 g/mol
Exact Mass1512.56
IUPAC Name4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccc4ccccc4c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccc4ccccc4c2)C3=O)cc1
InChIInChI=1S/C92H78F6N4O10/c1-87(2,3)53-23-33-59(34-24-53)109-69-43-63-73-64(84(106)101(83(63)105)67(47-91(93,94)95)81(103)99-57-31-21-49-17-13-15-19-51(49)41-57)45-71(111-61-37-27-55(28-38-61)89(7,8)9)77-78-72(112-62-39-29-56(30-40-62)90(10,11)12)46-66-74-65(44-70(76(80(74)78)75(69)79(73)77)110-60-35-25-54(26-36-60)88(4,5)6)85(107)102(86(66)108)68(48-92(96,97)98)82(104)100-58-32-22-50-18-14-16-20-52(50)42-58/h13-46,67-68H,47-48H2,1-12H3,(H,99,103)(H,100,104)
InChIKeyRCQFYPKWHOEELI-UHFFFAOYSA-N
XLogP23.51
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001513.64
LogP ≤ 523.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide (CID 163923717) is 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide is CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccc4ccccc4c2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)Nc2ccc4ccccc4c2)C3=O)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide?
The InChIKey is RCQFYPKWHOEELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H78F6N4O10/c1-87(2,3)53-23-33-59(34-24-53)109-69-43-63-73-64(84(106)101(83(63)105)67(47-91(93,94)95)81(103)99-57-31-21-49-17-13-15-19-51(49)41-57)45-71(111-61-37-27-55(28-38-61)89(7,8)9)77-78-72(112-62-39-29-56(30-40-62)90(10,11)12)46-66-74-65(44-70(76(80(74)78)75(69)79(73)77)110-60-35-25-54(26-36-60)88(4,5)6)85(107)102(86(66)108)68(48-92(96,97)98)82(104)100-58-32-22-50-18-14-16-20-52(50)42-58/h13-46,67-68H,47-48H2,1-12H3,(H,99,103)(H,100,104).
What are the key properties of 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide?
4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide has a molecular weight of 1513.64 g/mol, XLogP of 23.51, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-naphthalen-2-yl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-6,8,17,19-tetraoxo-18-[4,4,4-trifluoro-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanamide is sourced from PubChem (CID 163923717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).