N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

C23H20F3N5O — CID 118962062

IUPACN-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESCc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)ccc1C#N
InChIInChI=1S/C23H20F3N5O/c1-15-10-17(2-5-18(15)12-27)14-31-28-13-20(30-31)29-21(32)11-16-3-6-19(7-4-16)22(8-9-22)23(24,25)26/h2-7,10,13H,8-9,11,14H2,1H3,(H,29,30,32)
InChIKeyQFTUVIYANAABFT-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.28
Rot. Bonds6

About N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 118962062) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
PubChem CID118962062
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC NameN-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESCc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)ccc1C#N
InChIInChI=1S/C23H20F3N5O/c1-15-10-17(2-5-18(15)12-27)14-31-28-13-20(30-31)29-21(32)11-16-3-6-19(7-4-16)22(8-9-22)23(24,25)26/h2-7,10,13H,8-9,11,14H2,1H3,(H,29,30,32)
InChIKeyQFTUVIYANAABFT-UHFFFAOYSA-N
XLogP4.28
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10246426, Example 195
CID 118962003
US10246426, Example 249
CID 118962020
US10246426, Example 1
CID 118962038
US10246426, Example 54
CID 118962041
US10246426, Example 5
CID 118962042
US10246426, Example 235
CID 118962049
US10246426, Example 172
CID 118962079
US10246426, Example 198
CID 118962127
US10246426, Example 138
CID 118962137
US10246426, Example 250
CID 118962146
US10246426, Example 159
CID 118962153
US10246426, Example 22
CID 118962157

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 118962062) is N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is Cc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)ccc1C#N.
What is the InChIKey of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is QFTUVIYANAABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-15-10-17(2-5-18(15)12-27)14-31-28-13-20(30-31)29-21(32)11-16-3-6-19(7-4-16)22(8-9-22)23(24,25)26/h2-7,10,13H,8-9,11,14H2,1H3,(H,29,30,32).
What are the key properties of N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide has a molecular weight of 439.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 118962062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).