2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide

C24H20F3N3O4 — CID 90700133

IUPAC2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C=C1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O4/c1-3-7-29-17(31)9-14-11-22(2)18-19-21(33-8-6-23(14,19)34-22)30(20(18)32)15-5-4-13(12-28)16(10-15)24(25,26)27/h1,4-5,9-10,18-19,21H,6-8,11H2,2H3,(H,29,31)/t18-,19+,21+,22-,23+/m1/s1
InChIKeyNUCCRAIXXXBCJZ-UORUAJHFSA-N
MW471.44 g/mol
LogP2.51
Rot. Bonds3

About 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide

2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide (PubChem CID 90700133) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide
PubChem CID90700133
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C=C1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O4/c1-3-7-29-17(31)9-14-11-22(2)18-19-21(33-8-6-23(14,19)34-22)30(20(18)32)15-5-4-13(12-28)16(10-15)24(25,26)27/h1,4-5,9-10,18-19,21H,6-8,11H2,2H3,(H,29,31)/t18-,19+,21+,22-,23+/m1/s1
InChIKeyNUCCRAIXXXBCJZ-UORUAJHFSA-N
XLogP2.51
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide with MolForge

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Related Compounds

methyl (2E)-2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]acetate
CID 86649395
(2E)-2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]propanoic acid
CID 67004838
4-[(1R,2E,4R,5S,8S,12R)-2-ethoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 140559060
4-[(1R,2E,4R,5S,8S,12R)-4-methyl-2-(2-methylpropoxyimino)-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635927
4-[(1R,2S,4R,8S)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 71043353
4-[(1R,2S,4R,5S,8S,13R)-2-hydroxy-4-methyl-6-oxo-9,14-dioxa-7-azatetracyclo[6.4.1.11,4.05,13]tetradecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91144237
[(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-methylcarbamic acid
CID 67004926
4-[(1S,4S,5S,8S,12R)-4-methyl-3,6-dioxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 90723191
4-[(1S,5R,8R,9R,10S,12R,13S)-9-methyl-7-oxo-4,11,14-trioxa-6-azapentacyclo[6.4.1.11,9.05,13.010,12]tetradecan-6-yl]-2-(trifluoromethyl)benzonitrile
CID 59635917
4-[(1R,2R,3R,4R,5R,8R,12S)-3-amino-2,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635876
methyl N-[(1R,3R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl]carbamate
CID 25145698
4-[(1S,3R,4S,5S,8S,12R)-4-ethyl-3-hydroxy-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59636000

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide (CID 90700133) is 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide is C#CCNC(=O)C=C1C[C@@]2(C)O[C@@]13CCO[C@H]1[C@@H]3[C@@H]2C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide?
The InChIKey is NUCCRAIXXXBCJZ-UORUAJHFSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-3-7-29-17(31)9-14-11-22(2)18-19-21(33-8-6-23(14,19)34-22)30(20(18)32)15-5-4-13(12-28)16(10-15)24(25,26)27/h1,4-5,9-10,18-19,21H,6-8,11H2,2H3,(H,29,31)/t18-,19+,21+,22-,23+/m1/s1.
What are the key properties of 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide?
2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide has a molecular weight of 471.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-ylidene]-N-prop-2-ynylacetamide is sourced from PubChem (CID 90700133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).