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

C25H30F3N5O4Si — CID 91466712

IUPAC4-[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](N=[N+]=[N-])[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/C25H30F3N5O4Si/c1-22(2,3)38(5,6)36-19-18(31-32-30)24-9-10-35-21-17(24)16(23(19,4)37-24)20(34)33(21)14-8-7-13(12-29)15(11-14)25(26,27)28/h7-8,11,16-19,21H,9-10H2,1-6H3/t16-,17+,18-,19-,21+,23+,24-/m1/s1
InChIKeyDTAYGEVTNJWKGH-ASAGLTSBSA-N
MW549.63 g/mol
LogP5.51
Rot. Bonds4

About 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

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 (PubChem CID 91466712) has the molecular formula C25H30F3N5O4Si and a molecular weight of 549.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID91466712
Molecular FormulaC25H30F3N5O4Si
Molecular Weight549.63 g/mol
Exact Mass549.20
IUPAC Name4-[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](N=[N+]=[N-])[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/C25H30F3N5O4Si/c1-22(2,3)38(5,6)36-19-18(31-32-30)24-9-10-35-21-17(24)16(23(19,4)37-24)20(34)33(21)14-8-7-13(12-29)15(11-14)25(26,27)28/h7-8,11,16-19,21H,9-10H2,1-6H3/t16-,17+,18-,19-,21+,23+,24-/m1/s1
InChIKeyDTAYGEVTNJWKGH-ASAGLTSBSA-N
XLogP5.51
TPSA120.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](N=[N+]=[N-])[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,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?
The InChIKey is DTAYGEVTNJWKGH-ASAGLTSBSA-N. The full InChI is InChI=1S/C25H30F3N5O4Si/c1-22(2,3)38(5,6)36-19-18(31-32-30)24-9-10-35-21-17(24)16(23(19,4)37-24)20(34)33(21)14-8-7-13(12-29)15(11-14)25(26,27)28/h7-8,11,16-19,21H,9-10H2,1-6H3/t16-,17+,18-,19-,21+,23+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.63 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91466712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).