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

C22H21F6N5O3 — CID 134469942

IUPACN-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCN(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C22H21F6N5O3/c1-5-31(3)20-30-33(21(35)32(20)4)16-10-17(36-11(2)22(26,27)28)12(9-15(16)25)19(34)29-18-13(23)7-6-8-14(18)24/h6-11H,5H2,1-4H3,(H,29,34)/t11-/m0/s1
InChIKeyQDRDPLLGXGVBEP-NSHDSACASA-N
MW517.43 g/mol
LogP4.03
Rot. Bonds7

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

N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469942) has the molecular formula C22H21F6N5O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134469942
Molecular FormulaC22H21F6N5O3
Molecular Weight517.43 g/mol
Exact Mass517.15
IUPAC NameN-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCCN(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C
InChIInChI=1S/C22H21F6N5O3/c1-5-31(3)20-30-33(21(35)32(20)4)16-10-17(36-11(2)22(26,27)28)12(9-15(16)25)19(34)29-18-13(23)7-6-8-14(18)24/h6-11H,5H2,1-4H3,(H,29,34)/t11-/m0/s1
InChIKeyQDRDPLLGXGVBEP-NSHDSACASA-N
XLogP4.03
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469942) is N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCN(C)c1nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3F)cc2F)c(=O)n1C.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is QDRDPLLGXGVBEP-NSHDSACASA-N. The full InChI is InChI=1S/C22H21F6N5O3/c1-5-31(3)20-30-33(21(35)32(20)4)16-10-17(36-11(2)22(26,27)28)12(9-15(16)25)19(34)29-18-13(23)7-6-8-14(18)24/h6-11H,5H2,1-4H3,(H,29,34)/t11-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 517.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[3-[ethyl(methyl)amino]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).