benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H23F3N2O3 — CID 171942510

IUPACbenzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)22-11-17(14-29)9-10-21(22)23(31)18-12-19-7-4-8-20(13-18)30(19)24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,18-20H,4,7-8,12-13,15H2
InChIKeyDFJPSUPCGHTZLQ-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.73
Rot. Bonds4

About benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171942510) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171942510
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Namebenzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)22-11-17(14-29)9-10-21(22)23(31)18-12-19-7-4-8-20(13-18)30(19)24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,18-20H,4,7-8,12-13,15H2
InChIKeyDFJPSUPCGHTZLQ-UHFFFAOYSA-N
XLogP5.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949624
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946673
benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-(4-fluoronaphthalene-1-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949024
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171942510) is benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DFJPSUPCGHTZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c26-25(27,28)22-11-17(14-29)9-10-21(22)23(31)18-12-19-7-4-8-20(13-18)30(19)24(32)33-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,18-20H,4,7-8,12-13,15H2.
What are the key properties of benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 456.46 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171942510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).