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

C23H23ClFN5O4 — CID 68699844

IUPACN-[5-[4-[(4-chloro-3-pyrrolidin-1-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(N3CCCC3)c2)c1=O
InChIInChI=1S/C23H23ClFN5O4/c1-14(31)26-19-12-16(6-8-18(19)25)30-23(33)29(22(32)21(27-30)34-2)13-15-5-7-17(24)20(11-15)28-9-3-4-10-28/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,26,31)
InChIKeyZVIYTDVAWZODMR-UHFFFAOYSA-N
MW487.92 g/mol
LogP2.80
Rot. Bonds6

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

N-[5-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (PubChem CID 68699844) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is N-[5-[4-[(4-chloro-3-pyrrolidin-1-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-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
PubChem CID68699844
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC NameN-[5-[4-[(4-chloro-3-pyrrolidin-1-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(N3CCCC3)c2)c1=O
InChIInChI=1S/C23H23ClFN5O4/c1-14(31)26-19-12-16(6-8-18(19)25)30-23(33)29(22(32)21(27-30)34-2)13-15-5-7-17(24)20(11-15)28-9-3-4-10-28/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,26,31)
InChIKeyZVIYTDVAWZODMR-UHFFFAOYSA-N
XLogP2.80
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

n-(5-(4-(4-Chloro-3-fluorobenzyl)-6-methoxy-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3h)-yl)-2-fluorophenyl)acetamide
CID 25106292
2-(3-Chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxamide
CID 46005321
4-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005802
N-[3-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 24795010
N-[3-[4-[(3,4-difluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106127
N-[3-[4-[(2,4-difluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106128
N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106131
N-[5-(4-benzyl-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorophenyl]acetamide
CID 25106210
N-[5-[4-[(4-chlorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 25106548
N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 25106636
N-(3-(4-(4-chloro-2-fluorobenzyl)-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl)acetamide
CID 25106898
N-[3-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106901

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chloro-3-pyrrolidin-1-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-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (CID 68699844) is N-[5-[4-[(4-chloro-3-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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(N3CCCC3)c2)c1=O.
What is the InChIKey of N-[5-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The InChIKey is ZVIYTDVAWZODMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O4/c1-14(31)26-19-12-16(6-8-18(19)25)30-23(33)29(22(32)21(27-30)34-2)13-15-5-7-17(24)20(11-15)28-9-3-4-10-28/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,26,31).
What are the key properties of N-[5-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
N-[5-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide has a molecular weight of 487.92 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 68699844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).