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

C19H16F3N5O3 — CID 59635857

IUPAC4-[(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
SMILESC[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]2N=[N+]=[N-]
InChIInChI=1S/C19H16F3N5O3/c1-17-12(25-26-24)7-18(30-17)4-5-29-16-14(18)13(17)15(28)27(16)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,16H,4-5,7H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1
InChIKeyJPDRVSZCTCSBPS-LAEBKXJHSA-N
MW419.36 g/mol
LogP3.51
Rot. Bonds2

About 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

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 (PubChem CID 59635857) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID59635857
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name4-[(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
SMILESC[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]2N=[N+]=[N-]
InChIInChI=1S/C19H16F3N5O3/c1-17-12(25-26-24)7-18(30-17)4-5-29-16-14(18)13(17)15(28)27(16)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,16H,4-5,7H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1
InChIKeyJPDRVSZCTCSBPS-LAEBKXJHSA-N
XLogP3.51
TPSA111.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(1R,4S,5S,8S,12R)-3-azido-7-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
CID 171932017
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,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,2R,3R,4S,5S,8S,12R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 91466712
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-[(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-[(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,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-[(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,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
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,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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[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]2N=[N+]=[N-].
What is the InChIKey of 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?
The InChIKey is JPDRVSZCTCSBPS-LAEBKXJHSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-17-12(25-26-24)7-18(30-17)4-5-29-16-14(18)13(17)15(28)27(16)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,16H,4-5,7H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59635857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).