N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane

C38H42F3N9O5 — CID 144610435

IUPACN-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane
SMILESCC.CC1(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C36H36F3N9O5.C2H6/c1-35(2)20-43-31(49)25-8-13-28(42-19-25)45-30-16-29(46-34(47-30)53-22-36(37,38)39)41-18-24-6-11-27(12-7-24)52-15-3-14-48(21-35)33(51)32(50)44-26-9-4-23(17-40)5-10-26;1-2/h4-13,16,19H,3,14-15,18,20-22H2,1-2H3,(H,43,49)(H,44,50)(H2,41,42,45,46,47);1-2H3
InChIKeyBXVPBSIFVMXFEB-UHFFFAOYSA-N
MW761.81 g/mol
LogP6.07
Rot. Bonds3

About N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane

N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane (PubChem CID 144610435) has the molecular formula C38H42F3N9O5 and a molecular weight of 761.81 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane
PubChem CID144610435
Molecular FormulaC38H42F3N9O5
Molecular Weight761.81 g/mol
Exact Mass761.33
IUPAC NameN-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane
SMILESCC.CC1(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C36H36F3N9O5.C2H6/c1-35(2)20-43-31(49)25-8-13-28(42-19-25)45-30-16-29(46-34(47-30)53-22-36(37,38)39)41-18-24-6-11-27(12-7-24)52-15-3-14-48(21-35)33(51)32(50)44-26-9-4-23(17-40)5-10-26;1-2/h4-13,16,19H,3,14-15,18,20-22H2,1-2H3,(H,43,49)(H,44,50)(H2,41,42,45,46,47);1-2H3
InChIKeyBXVPBSIFVMXFEB-UHFFFAOYSA-N
XLogP6.07
TPSA183.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.81
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane with MolForge

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Related Compounds

N-[(2R)-1-[4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 44373847
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 134146441
US9656959, Example 10
CID 57407350
N-[2-(4-Methoxyphenyl)ethyl]-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59374272
6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-4-carboxamide
CID 71283232
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-4-carboxamide
CID 71283551
6-[ethyl(methyl)amino]-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463906
(S)-6-(((2-oxopyrrolidin-3-yl)amino)methyl)-2-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)pyrimidine-4-carboxamide
CID 118166500
N-{4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-methylpyrimidin-5-yl}-2-methoxypyridine-3-carboxamide
CID 135349205
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide
CID 135349411
US10253019, Example 390
CID 138525400
US11440899, Example 48
CID 150564628

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane?
The IUPAC name of N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane (CID 144610435) is N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane.
What is the SMILES notation for N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane?
The canonical SMILES for N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane is CC.CC1(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C1.
What is the InChIKey of N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane?
The InChIKey is BXVPBSIFVMXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N9O5.C2H6/c1-35(2)20-43-31(49)25-8-13-28(42-19-25)45-30-16-29(46-34(47-30)53-22-36(37,38)39)41-18-24-6-11-27(12-7-24)52-15-3-14-48(21-35)33(51)32(50)44-26-9-4-23(17-40)5-10-26;1-2/h4-13,16,19H,3,14-15,18,20-22H2,1-2H3,(H,43,49)(H,44,50)(H2,41,42,45,46,47);1-2H3.
What are the key properties of N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane?
N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane has a molecular weight of 761.81 g/mol, XLogP of 6.07, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide;ethane is sourced from PubChem (CID 144610435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).