N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

C21H22FN5O2 — CID 167594459

IUPACN-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC23CC(c4cnn(C5CC(C#N)C5)n4)(C2)C3)cc1F
InChIInChI=1S/C21H22FN5O2/c1-13-2-3-16(6-17(13)22)29-9-19(28)25-21-10-20(11-21,12-21)18-8-24-27(26-18)15-4-14(5-15)7-23/h2-3,6,8,14-15H,4-5,9-12H2,1H3,(H,25,28)
InChIKeyIWCXDPDBWDSVHR-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.57
Rot. Bonds6

About N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide

N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (PubChem CID 167594459) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
PubChem CID167594459
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC23CC(c4cnn(C5CC(C#N)C5)n4)(C2)C3)cc1F
InChIInChI=1S/C21H22FN5O2/c1-13-2-3-16(6-17(13)22)29-9-19(28)25-21-10-20(11-21,12-21)18-8-24-27(26-18)15-4-14(5-15)7-23/h2-3,6,8,14-15H,4-5,9-12H2,1H3,(H,25,28)
InChIKeyIWCXDPDBWDSVHR-UHFFFAOYSA-N
XLogP2.57
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The IUPAC name of N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide (CID 167594459) is N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide.
What is the SMILES notation for N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The canonical SMILES for N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC23CC(c4cnn(C5CC(C#N)C5)n4)(C2)C3)cc1F.
What is the InChIKey of N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
The InChIKey is IWCXDPDBWDSVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-2-3-16(6-17(13)22)29-9-19(28)25-21-10-20(11-21,12-21)18-8-24-27(26-18)15-4-14(5-15)7-23/h2-3,6,8,14-15H,4-5,9-12H2,1H3,(H,25,28).
What are the key properties of N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide?
N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide has a molecular weight of 395.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-cyanocyclobutyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide is sourced from PubChem (CID 167594459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).