N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide

C20H21F5N6O2 — CID 138555087

IUPACN-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide
SMILESC=N/C(=C\N=C(/C)C(F)(F)F)OC[C@H](C)N(CC)C(=O)c1cc(F)cc(F)c1-n1nccn1
InChIInChI=1S/C20H21F5N6O2/c1-5-30(12(2)11-33-17(26-4)10-27-13(3)20(23,24)25)19(32)15-8-14(21)9-16(22)18(15)31-28-6-7-29-31/h6-10,12H,4-5,11H2,1-3H3/b17-10+,27-13+/t12-/m0/s1
InChIKeyCAIVJZBRLSDSLC-DHPCHCGASA-N
MW472.42 g/mol
LogP3.94
Rot. Bonds9

About N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide

N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide (PubChem CID 138555087) has the molecular formula C20H21F5N6O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide
PubChem CID138555087
Molecular FormulaC20H21F5N6O2
Molecular Weight472.42 g/mol
Exact Mass472.16
IUPAC NameN-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide
SMILESC=N/C(=C\N=C(/C)C(F)(F)F)OC[C@H](C)N(CC)C(=O)c1cc(F)cc(F)c1-n1nccn1
InChIInChI=1S/C20H21F5N6O2/c1-5-30(12(2)11-33-17(26-4)10-27-13(3)20(23,24)25)19(32)15-8-14(21)9-16(22)18(15)31-28-6-7-29-31/h6-10,12H,4-5,11H2,1-3H3/b17-10+,27-13+/t12-/m0/s1
InChIKeyCAIVJZBRLSDSLC-DHPCHCGASA-N
XLogP3.94
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide (CID 138555087) is N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide is C=N/C(=C\N=C(/C)C(F)(F)F)OC[C@H](C)N(CC)C(=O)c1cc(F)cc(F)c1-n1nccn1.
What is the InChIKey of N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide?
The InChIKey is CAIVJZBRLSDSLC-DHPCHCGASA-N. The full InChI is InChI=1S/C20H21F5N6O2/c1-5-30(12(2)11-33-17(26-4)10-27-13(3)20(23,24)25)19(32)15-8-14(21)9-16(22)18(15)31-28-6-7-29-31/h6-10,12H,4-5,11H2,1-3H3/b17-10+,27-13+/t12-/m0/s1.
What are the key properties of N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide?
N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide has a molecular weight of 472.42 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,5-difluoro-N-[(2S)-1-[(E)-1-(methylideneamino)-2-(1,1,1-trifluoropropan-2-ylideneamino)ethenoxy]propan-2-yl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 138555087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).