2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide

C80H66F6N4O10 — CID 163560564

IUPAC2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide
SMILESCc1cc(C)cc(NC(=O)C(CC(F)(F)F)N2C(=O)c3cc(Oc4ccc(C)cc4C)c4c5c(Oc6ccc(C)cc6C)cc6c7c(cc(Oc8ccc(C)cc8C)c(c8c(Oc9ccc(C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cc(C)cc(C)c2)C6=O)c1
InChIInChI=1S/C80H66F6N4O10/c1-37-13-17-57(45(9)23-37)97-61-31-51-65-52(76(94)89(75(51)93)55(35-79(81,82)83)73(91)87-49-27-41(5)21-42(6)28-49)33-63(99-59-19-15-39(3)25-47(59)11)69-70-64(100-60-20-16-40(4)26-48(60)12)34-54-66-53(32-62(68(72(66)70)67(61)71(65)69)98-58-18-14-38(2)24-46(58)10)77(95)90(78(54)96)56(36-80(84,85)86)74(92)88-50-29-43(7)22-44(8)30-50/h13-34,55-56H,35-36H2,1-12H3,(H,87,91)(H,88,92)
InChIKeyFQWIOFZTUJOKFT-UHFFFAOYSA-N
MW1357.41 g/mol
LogP19.72
Rot. Bonds16

About 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide

2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide (PubChem CID 163560564) has the molecular formula C80H66F6N4O10 and a molecular weight of 1357.41 g/mol. Its IUPAC name is 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide
PubChem CID163560564
Molecular FormulaC80H66F6N4O10
Molecular Weight1357.41 g/mol
Exact Mass1356.47
IUPAC Name2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide
SMILESCc1cc(C)cc(NC(=O)C(CC(F)(F)F)N2C(=O)c3cc(Oc4ccc(C)cc4C)c4c5c(Oc6ccc(C)cc6C)cc6c7c(cc(Oc8ccc(C)cc8C)c(c8c(Oc9ccc(C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cc(C)cc(C)c2)C6=O)c1
InChIInChI=1S/C80H66F6N4O10/c1-37-13-17-57(45(9)23-37)97-61-31-51-65-52(76(94)89(75(51)93)55(35-79(81,82)83)73(91)87-49-27-41(5)21-42(6)28-49)33-63(99-59-19-15-39(3)25-47(59)11)69-70-64(100-60-20-16-40(4)26-48(60)12)34-54-66-53(32-62(68(72(66)70)67(61)71(65)69)98-58-18-14-38(2)24-46(58)10)77(95)90(78(54)96)56(36-80(84,85)86)74(92)88-50-29-43(7)22-44(8)30-50/h13-34,55-56H,35-36H2,1-12H3,(H,87,91)(H,88,92)
InChIKeyFQWIOFZTUJOKFT-UHFFFAOYSA-N
XLogP19.72
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001357.41
LogP ≤ 519.72
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 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide?
The IUPAC name of 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide (CID 163560564) is 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide?
The canonical SMILES for 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide is Cc1cc(C)cc(NC(=O)C(CC(F)(F)F)N2C(=O)c3cc(Oc4ccc(C)cc4C)c4c5c(Oc6ccc(C)cc6C)cc6c7c(cc(Oc8ccc(C)cc8C)c(c8c(Oc9ccc(C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(CC(F)(F)F)C(=O)Nc2cc(C)cc(C)c2)C6=O)c1.
What is the InChIKey of 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide?
The InChIKey is FQWIOFZTUJOKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H66F6N4O10/c1-37-13-17-57(45(9)23-37)97-61-31-51-65-52(76(94)89(75(51)93)55(35-79(81,82)83)73(91)87-49-27-41(5)21-42(6)28-49)33-63(99-59-19-15-39(3)25-47(59)11)69-70-64(100-60-20-16-40(4)26-48(60)12)34-54-66-53(32-62(68(72(66)70)67(61)71(65)69)98-58-18-14-38(2)24-46(58)10)77(95)90(78(54)96)56(36-80(84,85)86)74(92)88-50-29-43(7)22-44(8)30-50/h13-34,55-56H,35-36H2,1-12H3,(H,87,91)(H,88,92).
What are the key properties of 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide?
2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide has a molecular weight of 1357.41 g/mol, XLogP of 19.72, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-[1-(3,5-dimethylanilino)-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-6,8,17,19-tetraoxo-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]-N-(3,5-dimethylphenyl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 163560564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).