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

C21H18ClF5N4O3 — CID 134470196

IUPACN-(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
SMILESCCCn1c(C)nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H18ClF5N4O3/c1-3-7-30-11(2)29-31(20(30)33)16-9-17(34-10-21(25,26)27)12(8-15(16)24)19(32)28-18-13(22)5-4-6-14(18)23/h4-6,8-9H,3,7,10H2,1-2H3,(H,28,32)
InChIKeyFAFZJPMHADHCAC-UHFFFAOYSA-N
MW504.84 g/mol
LogP4.88
Rot. Bonds7

About 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

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 (PubChem CID 134470196) has the molecular formula C21H18ClF5N4O3 and a molecular weight of 504.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID134470196
Molecular FormulaC21H18ClF5N4O3
Molecular Weight504.84 g/mol
Exact Mass504.10
IUPAC NameN-(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
SMILESCCCn1c(C)nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H18ClF5N4O3/c1-3-7-30-11(2)29-31(20(30)33)16-9-17(34-10-21(25,26)27)12(8-15(16)24)19(32)28-18-13(22)5-4-6-14(18)23/h4-6,8-9H,3,7,10H2,1-2H3,(H,28,32)
InChIKeyFAFZJPMHADHCAC-UHFFFAOYSA-N
XLogP4.88
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
2-butoxy-N-(2-chloro-6-fluorophenyl)-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzamide
CID 134469928
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-(2,6-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
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
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
4-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381399
4-bromo-N-(2,6-dichlorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470036
3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide
CID 156722580
1-[4-[(2,6-dichlorophenyl)carbamoyl]-2-fluoro-5-[(2S)-1,1,3-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 175381378

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(C)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-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is FAFZJPMHADHCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N4O3/c1-3-7-30-11(2)29-31(20(30)33)16-9-17(34-10-21(25,26)27)12(8-15(16)24)19(32)28-18-13(22)5-4-6-14(18)23/h4-6,8-9H,3,7,10H2,1-2H3,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 504.84 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134470196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).