18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide

C33H45F3N2O4 — CID 123736385

IUPAC18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide
SMILESCC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3(C)C(C(=O)CC4C5(C)C(CCC43C)C(C)(C)C(=O)C3(C#N)OC35)C2C1
InChIInChI=1S/C33H45F3N2O4/c1-26(2)10-12-31(25(41)38-17-33(34,35)36)13-11-29(6)22(18(31)15-26)19(39)14-21-28(29,5)9-8-20-27(3,4)23(40)32(16-37)24(42-32)30(20,21)7/h18,20-22,24H,8-15,17H2,1-7H3,(H,38,41)
InChIKeyZLQSFWFHQDYUGB-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.18
Rot. Bonds2

About 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide

18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide (PubChem CID 123736385) has the molecular formula C33H45F3N2O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide.

Molecular Properties

Compound Name18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide
PubChem CID123736385
Molecular FormulaC33H45F3N2O4
Molecular Weight590.73 g/mol
Exact Mass590.33
IUPAC Name18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide
SMILESCC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3(C)C(C(=O)CC4C5(C)C(CCC43C)C(C)(C)C(=O)C3(C#N)OC35)C2C1
InChIInChI=1S/C33H45F3N2O4/c1-26(2)10-12-31(25(41)38-17-33(34,35)36)13-11-29(6)22(18(31)15-26)19(39)14-21-28(29,5)9-8-20-27(3,4)23(40)32(16-37)24(42-32)30(20,21)7/h18,20-22,24H,8-15,17H2,1-7H3,(H,38,41)
InChIKeyZLQSFWFHQDYUGB-UHFFFAOYSA-N
XLogP6.18
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide?
The IUPAC name of 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide (CID 123736385) is 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide.
What is the SMILES notation for 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide?
The canonical SMILES for 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide is CC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3(C)C(C(=O)CC4C5(C)C(CCC43C)C(C)(C)C(=O)C3(C#N)OC35)C2C1.
What is the InChIKey of 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide?
The InChIKey is ZLQSFWFHQDYUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N2O4/c1-26(2)10-12-31(25(41)38-17-33(34,35)36)13-11-29(6)22(18(31)15-26)19(39)14-21-28(29,5)9-8-20-27(3,4)23(40)32(16-37)24(42-32)30(20,21)7/h18,20-22,24H,8-15,17H2,1-7H3,(H,38,41).
What are the key properties of 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide?
18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricosane-5-carboxamide is sourced from PubChem (CID 123736385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).