propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate

C17H22F3N3O3 — CID 134592563

IUPACpropan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\N/N=C(\N)c1cc(OC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O3/c1-10(2)25-14-8-12(7-13(9-14)17(18,19)20)16(21)23-22-6-5-15(24)26-11(3)4/h5-11,22H,1-4H3,(H2,21,23)/b6-5-
InChIKeyGCCFJNDWJYPRSL-WAYWQWQTSA-N
MW373.38 g/mol
LogP3.17
Rot. Bonds7

About propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate

propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate (PubChem CID 134592563) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate
PubChem CID134592563
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Namepropan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\N/N=C(\N)c1cc(OC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O3/c1-10(2)25-14-8-12(7-13(9-14)17(18,19)20)16(21)23-22-6-5-15(24)26-11(3)4/h5-11,22H,1-4H3,(H2,21,23)/b6-5-
InChIKeyGCCFJNDWJYPRSL-WAYWQWQTSA-N
XLogP3.17
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethoxy)-5-(trifluoromethyl)benzamide
CID 175797774
2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate
CID 66996486
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503748
propan-2-yl (Z)-3-[[(E)-1-[3-hydroxy-5-(trifluoromethyl)phenyl]ethylideneamino]-methanimidoylamino]prop-2-enoate
CID 144523491
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
(2S)-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanamide
CID 129078555
N'-(ethenylamino)-3-(trifluoromethyl)benzenecarboximidamide
CID 172946963
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796157
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate (CID 134592563) is propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate is CC(C)OC(=O)/C=C\N/N=C(\N)c1cc(OC(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate?
The InChIKey is GCCFJNDWJYPRSL-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-10(2)25-14-8-12(7-13(9-14)17(18,19)20)16(21)23-22-6-5-15(24)26-11(3)4/h5-11,22H,1-4H3,(H2,21,23)/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate?
propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate has a molecular weight of 373.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[(2Z)-2-[amino-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylidene]hydrazinyl]prop-2-enoate is sourced from PubChem (CID 134592563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).