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

C20H19F3N2O4 — CID 59636000

IUPAC4-[(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
SMILESCC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@H]2O
InChIInChI=1S/C20H19F3N2O4/c1-2-19-13(26)8-18(29-19)5-6-28-17-15(18)14(19)16(27)25(17)11-4-3-10(9-24)12(7-11)20(21,22)23/h3-4,7,13-15,17,26H,2,5-6,8H2,1H3/t13-,14-,15+,17+,18+,19-/m1/s1
InChIKeyIHBUFFUXIOHCLR-BLIIATGQSA-N
MW408.38 g/mol
LogP2.58
Rot. Bonds2

About 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

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 (PubChem CID 59636000) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID59636000
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name4-[(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
SMILESCC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@H]2O
InChIInChI=1S/C20H19F3N2O4/c1-2-19-13(26)8-18(29-19)5-6-28-17-15(18)14(19)16(27)25(17)11-4-3-10(9-24)12(7-11)20(21,22)23/h3-4,7,13-15,17,26H,2,5-6,8H2,1H3/t13-,14-,15+,17+,18+,19-/m1/s1
InChIKeyIHBUFFUXIOHCLR-BLIIATGQSA-N
XLogP2.58
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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 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,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-[(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
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
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
2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
CID 91541354
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
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@H]2O.
What is the InChIKey of 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?
The InChIKey is IHBUFFUXIOHCLR-BLIIATGQSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-2-19-13(26)8-18(29-19)5-6-28-17-15(18)14(19)16(27)25(17)11-4-3-10(9-24)12(7-11)20(21,22)23/h3-4,7,13-15,17,26H,2,5-6,8H2,1H3/t13-,14-,15+,17+,18+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59636000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).