[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone

C23H25F3N6O — CID 166476274

IUPAC[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
SMILESC[C@@H](/N=c1\nc2n(c3c1CN(C(=O)C14CC(C1)C4)C3)CCN2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N6O/c1-12(14-4-15(23(24,25)26)6-16(27)5-14)29-19-17-10-31(20(33)22-7-13(8-22)9-22)11-18(17)32-3-2-28-21(32)30-19/h4-6,12-13H,2-3,7-11,27H2,1H3,(H,28,29,30)/t12-,13?,22?/m1/s1
InChIKeyOWVQJOLMNLMCFA-WLIMOFHZSA-N
MW458.49 g/mol
LogP3.21
Rot. Bonds3

About [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone

[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone (PubChem CID 166476274) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone.

Molecular Properties

Compound Name[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
PubChem CID166476274
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
SMILESC[C@@H](/N=c1\nc2n(c3c1CN(C(=O)C14CC(C1)C4)C3)CCN2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N6O/c1-12(14-4-15(23(24,25)26)6-16(27)5-14)29-19-17-10-31(20(33)22-7-13(8-22)9-22)11-18(17)32-3-2-28-21(32)30-19/h4-6,12-13H,2-3,7-11,27H2,1H3,(H,28,29,30)/t12-,13?,22?/m1/s1
InChIKeyOWVQJOLMNLMCFA-WLIMOFHZSA-N
XLogP3.21
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
The IUPAC name of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone (CID 166476274) is [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone.
What is the SMILES notation for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
The canonical SMILES for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone is C[C@@H](/N=c1\nc2n(c3c1CN(C(=O)C14CC(C1)C4)C3)CCN2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
The InChIKey is OWVQJOLMNLMCFA-WLIMOFHZSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-12(14-4-15(23(24,25)26)6-16(27)5-14)29-19-17-10-31(20(33)22-7-13(8-22)9-22)11-18(17)32-3-2-28-21(32)30-19/h4-6,12-13H,2-3,7-11,27H2,1H3,(H,28,29,30)/t12-,13?,22?/m1/s1.
What are the key properties of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone?
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone has a molecular weight of 458.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone is sourced from PubChem (CID 166476274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).