4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide

C22H19F5N4O3 — CID 134469802

IUPAC4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCCc1nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C1CC1
InChIInChI=1S/C22H19F5N4O3/c1-2-19-29-31(21(33)30(19)12-7-8-12)17-10-18(34-11-22(25,26)27)13(9-15(17)24)20(32)28-16-6-4-3-5-14(16)23/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,28,32)
InChIKeyVTVZOIMUUSQTNS-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.40
Rot. Bonds7

About 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide

4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 134469802) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID134469802
Molecular FormulaC22H19F5N4O3
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC Name4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCCc1nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C1CC1
InChIInChI=1S/C22H19F5N4O3/c1-2-19-29-31(21(33)30(19)12-7-8-12)17-10-18(34-11-22(25,26)27)13(9-15(17)24)20(32)28-16-6-4-3-5-14(16)23/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,28,32)
InChIKeyVTVZOIMUUSQTNS-UHFFFAOYSA-N
XLogP4.40
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-(4-cyclopropyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469907
4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381435
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)-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
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
4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470225
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
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
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 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) is 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide is CCc1nn(-c2cc(OCC(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c(=O)n1C1CC1.
What is the InChIKey of 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is VTVZOIMUUSQTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-2-19-29-31(21(33)30(19)12-7-8-12)17-10-18(34-11-22(25,26)27)13(9-15(17)24)20(32)28-16-6-4-3-5-14(16)23/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,28,32).
What are the key properties of 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide?
4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 482.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-3-ethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 134469802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).