2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide

C21H22ClFN4O4 — CID 126650720

IUPAC2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC(=O)N(C)C)ccc2F)cc1Cl
InChIInChI=1S/C21H22ClFN4O4/c1-12-7-18(31-10-19-24-25-21(29)27(19)4)15(9-16(12)22)14-8-13(5-6-17(14)23)30-11-20(28)26(2)3/h5-9H,10-11H2,1-4H3,(H,25,29)
InChIKeyWWVZWMVATOMJDK-UHFFFAOYSA-N
MW448.88 g/mol
LogP2.92
Rot. Bonds7

About 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide

2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide (PubChem CID 126650720) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide
PubChem CID126650720
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC(=O)N(C)C)ccc2F)cc1Cl
InChIInChI=1S/C21H22ClFN4O4/c1-12-7-18(31-10-19-24-25-21(29)27(19)4)15(9-16(12)22)14-8-13(5-6-17(14)23)30-11-20(28)26(2)3/h5-9H,10-11H2,1-4H3,(H,25,29)
InChIKeyWWVZWMVATOMJDK-UHFFFAOYSA-N
XLogP2.92
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide (CID 126650720) is 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC(=O)N(C)C)ccc2F)cc1Cl.
What is the InChIKey of 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide?
The InChIKey is WWVZWMVATOMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-12-7-18(31-10-19-24-25-21(29)27(19)4)15(9-16(12)22)14-8-13(5-6-17(14)23)30-11-20(28)26(2)3/h5-9H,10-11H2,1-4H3,(H,25,29).
What are the key properties of 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide?
2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide has a molecular weight of 448.88 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 126650720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).