N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide

C33H46F2N2O4 — CID 90068522

IUPACN-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide
SMILESCC1C(=O)C=C2[C@@]3(C)[C@H]4O[C@@]4(C#N)C(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@]1(C)CCC1(NC(=O)C(C)(F)F)CCC(C)(C)CC1
InChIInChI=1S/C33H46F2N2O4/c1-19-21-9-10-29(6)23(30(21,7)25-33(18-36,41-25)24(19)39)17-22(38)20(2)28(29,5)13-16-32(37-26(40)31(8,34)35)14-11-27(3,4)12-15-32/h17,19-21,25H,9-16H2,1-8H3,(H,37,40)/t19-,20?,21-,25+,28+,29+,30-,33-/m0/s1
InChIKeyDTKLJVRZSQLHFY-PADDRWIHSA-N
MW572.74 g/mol
LogP6.33
Rot. Bonds5

About N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide

N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide (PubChem CID 90068522) has the molecular formula C33H46F2N2O4 and a molecular weight of 572.74 g/mol. Its IUPAC name is N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide
PubChem CID90068522
Molecular FormulaC33H46F2N2O4
Molecular Weight572.74 g/mol
Exact Mass572.34
IUPAC NameN-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide
SMILESCC1C(=O)C=C2[C@@]3(C)[C@H]4O[C@@]4(C#N)C(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@]1(C)CCC1(NC(=O)C(C)(F)F)CCC(C)(C)CC1
InChIInChI=1S/C33H46F2N2O4/c1-19-21-9-10-29(6)23(30(21,7)25-33(18-36,41-25)24(19)39)17-22(38)20(2)28(29,5)13-16-32(37-26(40)31(8,34)35)14-11-27(3,4)12-15-32/h17,19-21,25H,9-16H2,1-8H3,(H,37,40)/t19-,20?,21-,25+,28+,29+,30-,33-/m0/s1
InChIKeyDTKLJVRZSQLHFY-PADDRWIHSA-N
XLogP6.33
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide?
The IUPAC name of N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide (CID 90068522) is N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide is CC1C(=O)C=C2[C@@]3(C)[C@H]4O[C@@]4(C#N)C(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@]1(C)CCC1(NC(=O)C(C)(F)F)CCC(C)(C)CC1.
What is the InChIKey of N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide?
The InChIKey is DTKLJVRZSQLHFY-PADDRWIHSA-N. The full InChI is InChI=1S/C33H46F2N2O4/c1-19-21-9-10-29(6)23(30(21,7)25-33(18-36,41-25)24(19)39)17-22(38)20(2)28(29,5)13-16-32(37-26(40)31(8,34)35)14-11-27(3,4)12-15-32/h17,19-21,25H,9-16H2,1-8H3,(H,37,40)/t19-,20?,21-,25+,28+,29+,30-,33-/m0/s1.
What are the key properties of N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide?
N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide has a molecular weight of 572.74 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(1S,6R,7S,10S,11S,13R,15R)-13-cyano-1,5,6,7,11-pentamethyl-4,12-dioxo-14-oxatetracyclo[8.5.0.02,7.013,15]pentadec-2-en-6-yl]ethyl]-4,4-dimethylcyclohexyl]-2,2-difluoropropanamide is sourced from PubChem (CID 90068522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).