butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

C22H20Cl2F3N5O6 — CID 175716312

IUPACbutyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCCCCOC(=O)Nc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(C(C)C(F)(F)F)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20Cl2F3N5O6/c1-3-4-7-37-21(36)28-18-19(34)29-20(35)32(30-18)12-8-14(23)17(15(24)9-12)38-13-5-6-16(33)31(10-13)11(2)22(25,26)27/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,30,36)(H,29,34,35)
InChIKeySYJJMFRTJJRIMJ-UHFFFAOYSA-N
MW578.33 g/mol
LogP4.65
Rot. Bonds8

About butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (PubChem CID 175716312) has the molecular formula C22H20Cl2F3N5O6 and a molecular weight of 578.33 g/mol. Its IUPAC name is butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
PubChem CID175716312
Molecular FormulaC22H20Cl2F3N5O6
Molecular Weight578.33 g/mol
Exact Mass577.07
IUPAC Namebutyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCCCCOC(=O)Nc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(C(C)C(F)(F)F)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20Cl2F3N5O6/c1-3-4-7-37-21(36)28-18-19(34)29-20(35)32(30-18)12-8-14(23)17(15(24)9-12)38-13-5-6-16(33)31(10-13)11(2)22(25,26)27/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,30,36)(H,29,34,35)
InChIKeySYJJMFRTJJRIMJ-UHFFFAOYSA-N
XLogP4.65
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylamino)-1,2,4-triazine-3,5-dione
CID 147746390
tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 155268284
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-1,2,4-triazine-3,5-dione
CID 155268605
2-[3,5-Dichloro-4-(6-oxo-1-propan-2-ylpyridazin-3-yl)oxyphenyl]-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
CID 156215010
6-Amino-2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293507
6-Amino-2-[3,5-dichloro-4-[[1-(1,1-difluoro-1-phosphanylpropan-2-yl)-6-oxo-3-pyridinyl]oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293517
6-Amino-2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293518
5-[4-(6-amino-3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dichlorophenoxy]-N-(3,3-difluorocyclobutyl)-2-oxo-1H-pyridine-3-carboxamide
CID 163293522
6-amino-2-[3,5-dichloro-4-[(4-fluoro-6-oxo-5-propan-2-yl-1H-pyridin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 163293541
2-[3,5-Dichloro-4-[(6-oxo-1-phenyl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
CID 164562293
2-[3,5-Dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164562296
2-[3,5-Dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
CID 164562305

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The IUPAC name of butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (CID 175716312) is butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.
What is the SMILES notation for butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The canonical SMILES for butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is CCCCOC(=O)Nc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(C(C)C(F)(F)F)c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The InChIKey is SYJJMFRTJJRIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O6/c1-3-4-7-37-21(36)28-18-19(34)29-20(35)32(30-18)12-8-14(23)17(15(24)9-12)38-13-5-6-16(33)31(10-13)11(2)22(25,26)27/h5-6,8-11H,3-4,7H2,1-2H3,(H,28,30,36)(H,29,34,35).
What are the key properties of butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate has a molecular weight of 578.33 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is sourced from PubChem (CID 175716312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).