4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile

C20H18F3N3O4 — CID 59636038

IUPAC4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCO/N=C1\C[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3
InChIInChI=1S/C20H18F3N3O4/c1-18-13(25-28-2)8-19(30-18)5-6-29-17-15(19)14(18)16(27)26(17)11-4-3-10(9-24)12(7-11)20(21,22)23/h3-4,7,14-15,17H,5-6,8H2,1-2H3/b25-13+/t14-,15+,17+,18-,19+/m1/s1
InChIKeyYARRGSVPBQSCAL-BWUOBYQDSA-N
MW421.38 g/mol
LogP2.84
Rot. Bonds2

About 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59636038) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59636038
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCO/N=C1\C[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3
InChIInChI=1S/C20H18F3N3O4/c1-18-13(25-28-2)8-19(30-18)5-6-29-17-15(19)14(18)16(27)26(17)11-4-3-10(9-24)12(7-11)20(21,22)23/h3-4,7,14-15,17H,5-6,8H2,1-2H3/b25-13+/t14-,15+,17+,18-,19+/m1/s1
InChIKeyYARRGSVPBQSCAL-BWUOBYQDSA-N
XLogP2.84
TPSA84.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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-[(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,3S,4S,5S,8S,12R)-3-azido-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 59635857
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
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-[(1S,3R,4R,5S,8S,12R)-3-hydroxy-4-(hydroxymethyl)-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile;4-[(1R,3S,4S,5R,8R,12S)-3-hydroxy-4-(hydroxymethyl)-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 161479252
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 59636038) is 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is CO/N=C1\C[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3.
What is the InChIKey of 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YARRGSVPBQSCAL-BWUOBYQDSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-18-13(25-28-2)8-19(30-18)5-6-29-17-15(19)14(18)16(27)26(17)11-4-3-10(9-24)12(7-11)20(21,22)23/h3-4,7,14-15,17H,5-6,8H2,1-2H3/b25-13+/t14-,15+,17+,18-,19+/m1/s1.
What are the key properties of 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 421.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3E,4S,5S,8S,12R)-3-methoxyimino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59636038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).