N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide

C33H44F2N2O4 — CID 123202172

IUPACN-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide
SMILESCC1(C)CCC2(NC(=O)C(C)(F)F)CCC3(C)C(C(=O)C=C4C5(C)C(CCC43C)C(C)(C)C(=O)C3(C#N)OC35)C2C1
InChIInChI=1S/C33H44F2N2O4/c1-26(2)11-13-32(37-25(40)31(8,34)35)14-12-29(6)22(18(32)16-26)19(38)15-21-28(29,5)10-9-20-27(3,4)23(39)33(17-36)24(41-33)30(20,21)7/h15,18,20,22,24H,9-14,16H2,1-8H3,(H,37,40)
InChIKeyVNOGOBIIVWKISU-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.94
Rot. Bonds2

About N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide

N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide (PubChem CID 123202172) has the molecular formula C33H44F2N2O4 and a molecular weight of 570.72 g/mol. Its IUPAC name is N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide
PubChem CID123202172
Molecular FormulaC33H44F2N2O4
Molecular Weight570.72 g/mol
Exact Mass570.33
IUPAC NameN-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide
SMILESCC1(C)CCC2(NC(=O)C(C)(F)F)CCC3(C)C(C(=O)C=C4C5(C)C(CCC43C)C(C)(C)C(=O)C3(C#N)OC35)C2C1
InChIInChI=1S/C33H44F2N2O4/c1-26(2)11-13-32(37-25(40)31(8,34)35)14-12-29(6)22(18(32)16-26)19(38)15-21-28(29,5)10-9-20-27(3,4)23(39)33(17-36)24(41-33)30(20,21)7/h15,18,20,22,24H,9-14,16H2,1-8H3,(H,37,40)
InChIKeyVNOGOBIIVWKISU-UHFFFAOYSA-N
XLogP5.94
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide?
The IUPAC name of N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide (CID 123202172) is N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide.
What is the SMILES notation for N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide?
The canonical SMILES for N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide is CC1(C)CCC2(NC(=O)C(C)(F)F)CCC3(C)C(C(=O)C=C4C5(C)C(CCC43C)C(C)(C)C(=O)C3(C#N)OC35)C2C1.
What is the InChIKey of N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide?
The InChIKey is VNOGOBIIVWKISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N2O4/c1-26(2)11-13-32(37-25(40)31(8,34)35)14-12-29(6)22(18(32)16-26)19(38)15-21-28(29,5)10-9-20-27(3,4)23(39)33(17-36)24(41-33)30(20,21)7/h15,18,20,22,24H,9-14,16H2,1-8H3,(H,37,40).
What are the key properties of N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide?
N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide has a molecular weight of 570.72 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-en-5-yl)-2,2-difluoropropanamide is sourced from PubChem (CID 123202172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).