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

C20H20F3N3O4 — CID 59635984

IUPAC4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCON[C@@H]1C[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/C20H20F3N3O4/c1-18-8-13(25-28-2)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/h3-4,7,13-15,17,25H,5-6,8H2,1-2H3/t13-,14-,15+,17+,18-,19+/m1/s1
InChIKeySKFKBXFJZHSJAX-OMEKBDSISA-N
MW423.39 g/mol
LogP2.35
Rot. Bonds3

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

4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635984) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-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,2R,4R,5S,8S,12R)-2-(methoxyamino)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635984
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCON[C@@H]1C[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/C20H20F3N3O4/c1-18-8-13(25-28-2)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/h3-4,7,13-15,17,25H,5-6,8H2,1-2H3/t13-,14-,15+,17+,18-,19+/m1/s1
InChIKeySKFKBXFJZHSJAX-OMEKBDSISA-N
XLogP2.35
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-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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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-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,2R,4R,5S,8S,12R)-2-(methoxyamino)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 59635984) is 4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-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,2R,4R,5S,8S,12R)-2-(methoxyamino)-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,2R,4R,5S,8S,12R)-2-(methoxyamino)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is CON[C@@H]1C[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 4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-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 SKFKBXFJZHSJAX-OMEKBDSISA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-18-8-13(25-28-2)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/h3-4,7,13-15,17,25H,5-6,8H2,1-2H3/t13-,14-,15+,17+,18-,19+/m1/s1.
What are the key properties of 4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-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 423.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,4R,5S,8S,12R)-2-(methoxyamino)-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 59635984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).