N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

C22H18F3N5O — CID 118962003

IUPACN-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)21(9-10-21)18-7-5-15(6-8-18)11-20(31)28-19-13-27-30(29-19)14-17-3-1-16(12-26)2-4-17/h1-8,13H,9-11,14H2,(H,28,29,31)
InChIKeyJCWKFALRUPQJCT-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.97
Rot. Bonds6

About N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 118962003) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
PubChem CID118962003
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC NameN-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)21(9-10-21)18-7-5-15(6-8-18)11-20(31)28-19-13-27-30(29-19)14-17-3-1-16(12-26)2-4-17/h1-8,13H,9-11,14H2,(H,28,29,31)
InChIKeyJCWKFALRUPQJCT-UHFFFAOYSA-N
XLogP3.97
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 118962003) is N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is N#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1.
What is the InChIKey of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is JCWKFALRUPQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c23-22(24,25)21(9-10-21)18-7-5-15(6-8-18)11-20(31)28-19-13-27-30(29-19)14-17-3-1-16(12-26)2-4-17/h1-8,13H,9-11,14H2,(H,28,29,31).
What are the key properties of N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide has a molecular weight of 425.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 118962003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).