N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C21H19F5N4O4 — CID 134469987

IUPACN-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1c(CO)nn(-c2ccc(C(=O)Nc3c(F)cccc3F)c(O[C@@H](C)C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H19F5N4O4/c1-3-29-17(10-31)28-30(20(29)33)12-7-8-13(16(9-12)34-11(2)21(24,25)26)19(32)27-18-14(22)5-4-6-15(18)23/h4-9,11,31H,3,10H2,1-2H3,(H,27,32)/t11-/m0/s1
InChIKeyAQJYCKSYPZJTON-NSHDSACASA-N
MW486.40 g/mol
LogP3.41
Rot. Bonds7

About N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469987) has the molecular formula C21H19F5N4O4 and a molecular weight of 486.40 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134469987
Molecular FormulaC21H19F5N4O4
Molecular Weight486.40 g/mol
Exact Mass486.13
IUPAC NameN-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCn1c(CO)nn(-c2ccc(C(=O)Nc3c(F)cccc3F)c(O[C@@H](C)C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H19F5N4O4/c1-3-29-17(10-31)28-30(20(29)33)12-7-8-13(16(9-12)34-11(2)21(24,25)26)19(32)27-18-14(22)5-4-6-15(18)23/h4-9,11,31H,3,10H2,1-2H3,(H,27,32)/t11-/m0/s1
InChIKeyAQJYCKSYPZJTON-NSHDSACASA-N
XLogP3.41
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469987) is N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1c(CO)nn(-c2ccc(C(=O)Nc3c(F)cccc3F)c(O[C@@H](C)C(F)(F)F)c2)c1=O.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is AQJYCKSYPZJTON-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F5N4O4/c1-3-29-17(10-31)28-30(20(29)33)12-7-8-13(16(9-12)34-11(2)21(24,25)26)19(32)27-18-14(22)5-4-6-15(18)23/h4-9,11,31H,3,10H2,1-2H3,(H,27,32)/t11-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 486.40 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).