N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide

C21H18FN5O2 — CID 118962127

IUPACN-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1
InChIInChI=1S/C21H18FN5O2/c22-21(13-29-14-21)18-7-5-15(6-8-18)9-20(28)25-19-11-24-27(26-19)12-17-3-1-16(10-23)2-4-17/h1-8,11H,9,12-14H2,(H,25,26,28)
InChIKeyDQMHYACGZDRXIN-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.57
Rot. Bonds6

About N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide

N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (PubChem CID 118962127) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
PubChem CID118962127
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC NameN-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1
InChIInChI=1S/C21H18FN5O2/c22-21(13-29-14-21)18-7-5-15(6-8-18)9-20(28)25-19-11-24-27(26-19)12-17-3-1-16(10-23)2-4-17/h1-8,11H,9,12-14H2,(H,25,26,28)
InChIKeyDQMHYACGZDRXIN-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 ≤ 500391.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10246426, Example 14
CID 118961976
US10246426, Example 195
CID 118962003
US10246426, Example 249
CID 118962020
US10246426, Example 20
CID 118962030
US10246426, Example 1
CID 118962038
US10246426, Example 54
CID 118962041
US10246426, Example 5
CID 118962042
US10246426, Example 235
CID 118962049
US10246426, Example 53
CID 118962050
US10246426, Example 241
CID 118962062
US10246426, Example 214
CID 118962068
US10246426, Example 172
CID 118962079

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (CID 118962127) is N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is N#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1.
What is the InChIKey of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The InChIKey is DQMHYACGZDRXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-21(13-29-14-21)18-7-5-15(6-8-18)9-20(28)25-19-11-24-27(26-19)12-17-3-1-16(10-23)2-4-17/h1-8,11H,9,12-14H2,(H,25,26,28).
What are the key properties of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide has a molecular weight of 391.41 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-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118962127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).