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

C21H16Cl2F4N4O5 — CID 175381378

IUPAC1-[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
SMILESCCn1c(C(=O)O)nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(Cl)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H16Cl2F4N4O5/c1-2-30-18(20(33)34)29-31(21(30)35)13-7-14(36-15(8-24)17(26)27)9(6-12(13)25)19(32)28-16-10(22)4-3-5-11(16)23/h3-7,15,17H,2,8H2,1H3,(H,28,32)(H,33,34)/t15-/m0/s1
InChIKeyLDGMIXQMPGWTSE-HNNXBMFYSA-N
MW551.28 g/mol
LogP4.43
Rot. Bonds9

About 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

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 (PubChem CID 175381378) has the molecular formula C21H16Cl2F4N4O5 and a molecular weight of 551.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175381378
Molecular FormulaC21H16Cl2F4N4O5
Molecular Weight551.28 g/mol
Exact Mass550.04
IUPAC Name1-[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
SMILESCCn1c(C(=O)O)nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(Cl)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H16Cl2F4N4O5/c1-2-30-18(20(33)34)29-31(21(30)35)13-7-14(36-15(8-24)17(26)27)9(6-12(13)25)19(32)28-16-10(22)4-3-5-11(16)23/h3-7,15,17H,2,8H2,1H3,(H,28,32)(H,33,34)/t15-/m0/s1
InChIKeyLDGMIXQMPGWTSE-HNNXBMFYSA-N
XLogP4.43
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.28
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(C(=O)O)nn(-c2cc(O[C@@H](CF)C(F)F)c(C(=O)Nc3c(Cl)cccc3Cl)cc2F)c1=O.
What is the InChIKey of 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?
The InChIKey is LDGMIXQMPGWTSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16Cl2F4N4O5/c1-2-30-18(20(33)34)29-31(21(30)35)13-7-14(36-15(8-24)17(26)27)9(6-12(13)25)19(32)28-16-10(22)4-3-5-11(16)23/h3-7,15,17H,2,8H2,1H3,(H,28,32)(H,33,34)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 551.28 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175381378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).