N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide

C21H19F3N4O3 — CID 118962065

IUPACN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1F
InChIInChI=1S/C21H19F3N4O3/c1-30-20-16(22)6-14(7-17(20)23)10-28-25-9-18(27-28)26-19(29)8-13-2-4-15(5-3-13)21(24)11-31-12-21/h2-7,9H,8,10-12H2,1H3,(H,26,27,29)
InChIKeyJAFPHUSEAVFTNM-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.99
Rot. Bonds7

About N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide

N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (PubChem CID 118962065) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
PubChem CID118962065
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1F
InChIInChI=1S/C21H19F3N4O3/c1-30-20-16(22)6-14(7-17(20)23)10-28-25-9-18(27-28)26-19(29)8-13-2-4-15(5-3-13)21(24)11-31-12-21/h2-7,9H,8,10-12H2,1H3,(H,26,27,29)
InChIKeyJAFPHUSEAVFTNM-UHFFFAOYSA-N
XLogP2.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide with MolForge

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Related Compounds

US10246426, Example 154
CID 118961973
US10246426, Example 14
CID 118961976
US10246426, Example 184
CID 118961982
US10246426, Example 158
CID 118961996
US10246426, Example 130
CID 118962001
US10246426, Example 218
CID 118962004
US10246426, Example 123
CID 118962010
US10246426, Example 181
CID 118962012
US10246426, Example 119
CID 118962024
US10246426, Example 153
CID 118962025
US10246426, Example 20
CID 118962030
US10246426, Example 108
CID 118962032

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The IUPAC name of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide (CID 118962065) is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is COc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc(C4(F)COC4)cc3)n2)cc1F.
What is the InChIKey of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
The InChIKey is JAFPHUSEAVFTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-30-20-16(22)6-14(7-17(20)23)10-28-25-9-18(27-28)26-19(29)8-13-2-4-15(5-3-13)21(24)11-31-12-21/h2-7,9H,8,10-12H2,1H3,(H,26,27,29).
What are the key properties of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide?
N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide has a molecular weight of 432.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-[4-(3-fluorooxetan-3-yl)phenyl]acetamide is sourced from PubChem (CID 118962065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).