N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

C22H22ClFN4O4 — CID 68700318

IUPACN-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(Cl)c(C(C)C)c2)c1=O
InChIInChI=1S/C22H22ClFN4O4/c1-12(2)16-9-14(5-7-17(16)23)11-27-21(30)20(32-4)26-28(22(27)31)15-6-8-18(24)19(10-15)25-13(3)29/h5-10,12H,11H2,1-4H3,(H,25,29)
InChIKeyVFLYSTSEIWMRMT-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.33
Rot. Bonds6

About N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (PubChem CID 68700318) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
PubChem CID68700318
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC NameN-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(Cl)c(C(C)C)c2)c1=O
InChIInChI=1S/C22H22ClFN4O4/c1-12(2)16-9-14(5-7-17(16)23)11-27-21(30)20(32-4)26-28(22(27)31)15-6-8-18(24)19(10-15)25-13(3)29/h5-10,12H,11H2,1-4H3,(H,25,29)
InChIKeyVFLYSTSEIWMRMT-UHFFFAOYSA-N
XLogP3.33
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (CID 68700318) is N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is COc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(Cl)c(C(C)C)c2)c1=O.
What is the InChIKey of N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The InChIKey is VFLYSTSEIWMRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-12(2)16-9-14(5-7-17(16)23)11-27-21(30)20(32-4)26-28(22(27)31)15-6-8-18(24)19(10-15)25-13(3)29/h5-10,12H,11H2,1-4H3,(H,25,29).
What are the key properties of N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide has a molecular weight of 460.89 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 68700318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).