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

C19H18F3N3O3 — CID 59635977

IUPAC4-[(1R,2R,4R,5S,8S,12R)-2-amino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12C[C@@H](N)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C19H18F3N3O3/c1-17-7-12(24)18(28-17)4-5-27-16-14(18)13(17)15(26)25(16)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,16H,4-5,7,24H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyHERBIZIRPQTZCQ-OFUSBLFOSA-N
MW393.37 g/mol
LogP2.16
Rot. Bonds1

About 4-[(1R,2R,4R,5S,8S,12R)-2-amino-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-amino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635977) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[(1R,2R,4R,5S,8S,12R)-2-amino-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-amino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635977
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name4-[(1R,2R,4R,5S,8S,12R)-2-amino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12C[C@@H](N)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C19H18F3N3O3/c1-17-7-12(24)18(28-17)4-5-27-16-14(18)13(17)15(26)25(16)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,16H,4-5,7,24H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyHERBIZIRPQTZCQ-OFUSBLFOSA-N
XLogP2.16
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,2R,4R,5S,8S,12R)-2-amino-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-amino-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-amino-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 59635977) is 4-[(1R,2R,4R,5S,8S,12R)-2-amino-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-amino-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-amino-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@@]12C[C@@H](N)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2.
What is the InChIKey of 4-[(1R,2R,4R,5S,8S,12R)-2-amino-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 HERBIZIRPQTZCQ-OFUSBLFOSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-17-7-12(24)18(28-17)4-5-27-16-14(18)13(17)15(26)25(16)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,16H,4-5,7,24H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1.
What are the key properties of 4-[(1R,2R,4R,5S,8S,12R)-2-amino-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-amino-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 393.37 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,4R,5S,8S,12R)-2-amino-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 59635977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).