N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide

C19H14ClF5N4O4 — CID 134470393

IUPACN-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCn1c(CO)nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C19H14ClF5N4O4/c1-28-15(7-30)27-29(18(28)32)13-6-14(33-8-19(23,24)25)9(5-12(13)22)17(31)26-16-10(20)3-2-4-11(16)21/h2-6,30H,7-8H2,1H3,(H,26,31)
InChIKeyMWYJVNQBSJQXNR-UHFFFAOYSA-N
MW492.79 g/mol
LogP3.19
Rot. Bonds6

About N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 134470393) has the molecular formula C19H14ClF5N4O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID134470393
Molecular FormulaC19H14ClF5N4O4
Molecular Weight492.79 g/mol
Exact Mass492.06
IUPAC NameN-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCn1c(CO)nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C19H14ClF5N4O4/c1-28-15(7-30)27-29(18(28)32)13-6-14(33-8-19(23,24)25)9(5-12(13)22)17(31)26-16-10(20)3-2-4-11(16)21/h2-6,30H,7-8H2,1H3,(H,26,31)
InChIKeyMWYJVNQBSJQXNR-UHFFFAOYSA-N
XLogP3.19
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-difluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470286
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470196
N-(2,6-difluorophenyl)-4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470197
2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 134469928
4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470397
N-(2-chloro-6-fluorophenyl)-4-[4-cyclopropyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470310
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470281
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134473932
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
CID 155338593
4-bromo-N-(2,6-dichlorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470036
4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 134469802
1-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 142335828

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide (CID 134470393) is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide is Cn1c(CO)nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is MWYJVNQBSJQXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF5N4O4/c1-28-15(7-30)27-29(18(28)32)13-6-14(33-8-19(23,24)25)9(5-12(13)22)17(31)26-16-10(20)3-2-4-11(16)21/h2-6,30H,7-8H2,1H3,(H,26,31).
What are the key properties of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide?
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 492.79 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 134470393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).