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

C22H20F4N4O2 — CID 118962061

IUPACN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)ccc1F
InChIInChI=1S/C22H20F4N4O2/c1-32-18-10-15(4-7-17(18)23)13-30-27-12-19(29-30)28-20(31)11-14-2-5-16(6-3-14)21(8-9-21)22(24,25)26/h2-7,10,12H,8-9,11,13H2,1H3,(H,28,29,31)
InChIKeyJSGFUFHIUVKTHF-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.25
Rot. Bonds7

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

N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 118962061) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
PubChem CID118962061
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC NameN-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)ccc1F
InChIInChI=1S/C22H20F4N4O2/c1-32-18-10-15(4-7-17(18)23)13-30-27-12-19(29-30)28-20(31)11-14-2-5-16(6-3-14)21(8-9-21)22(24,25)26/h2-7,10,12H,8-9,11,13H2,1H3,(H,28,29,31)
InChIKeyJSGFUFHIUVKTHF-UHFFFAOYSA-N
XLogP4.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 118962061) is N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)ccc1F.
What is the InChIKey of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is JSGFUFHIUVKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c1-32-18-10-15(4-7-17(18)23)13-30-27-12-19(29-30)28-20(31)11-14-2-5-16(6-3-14)21(8-9-21)22(24,25)26/h2-7,10,12H,8-9,11,13H2,1H3,(H,28,29,31).
What are the key properties of N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide has a molecular weight of 448.42 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 118962061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).