N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide

C21H21F4N5O2 — CID 146576877

IUPACN-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cccc(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H21F4N5O2/c1-4-29(14(3)12-32-19-17(22)10-15(11-26-19)21(23,24)25)20(31)16-7-5-6-13(2)18(16)30-27-8-9-28-30/h5-11,14H,4,12H2,1-3H3/t14-/m0/s1
InChIKeyFXEVJEWMEVEOLI-AWEZNQCLSA-N
MW451.42 g/mol
LogP4.06
Rot. Bonds7

About N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide

N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide (PubChem CID 146576877) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide
PubChem CID146576877
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC NameN-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cccc(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H21F4N5O2/c1-4-29(14(3)12-32-19-17(22)10-15(11-26-19)21(23,24)25)20(31)16-7-5-6-13(2)18(16)30-27-8-9-28-30/h5-11,14H,4,12H2,1-3H3/t14-/m0/s1
InChIKeyFXEVJEWMEVEOLI-AWEZNQCLSA-N
XLogP4.06
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide (CID 146576877) is N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cccc(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(F)(F)F)cc1F.
What is the InChIKey of N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is FXEVJEWMEVEOLI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-4-29(14(3)12-32-19-17(22)10-15(11-26-19)21(23,24)25)20(31)16-7-5-6-13(2)18(16)30-27-8-9-28-30/h5-11,14H,4,12H2,1-3H3/t14-/m0/s1.
What are the key properties of N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide?
N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 451.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-3-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 146576877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).