methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate

C24H25ClF3N3O5 — CID 89034533

IUPACmethyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate
SMILESC=C/C(=C\N=C(/N)Oc1ccc([C@H](C)[C@](O)(c2cc(C)c(=O)n(C)c2)C(F)(F)F)c(Cl)c1)C(=O)OC
InChIInChI=1S/C24H25ClF3N3O5/c1-6-15(21(33)35-5)11-30-22(29)36-17-7-8-18(19(25)10-17)14(3)23(34,24(26,27)28)16-9-13(2)20(32)31(4)12-16/h6-12,14,34H,1H2,2-5H3,(H2,29,30)/b15-11+/t14-,23-/m0/s1
InChIKeyAWAVWXIFMBYCGI-MBLXVKSCSA-N
MW527.93 g/mol
LogP3.84
Rot. Bonds7

About methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate

methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate (PubChem CID 89034533) has the molecular formula C24H25ClF3N3O5 and a molecular weight of 527.93 g/mol. Its IUPAC name is methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate.

Molecular Properties

Compound Namemethyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate
PubChem CID89034533
Molecular FormulaC24H25ClF3N3O5
Molecular Weight527.93 g/mol
Exact Mass527.14
IUPAC Namemethyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate
SMILESC=C/C(=C\N=C(/N)Oc1ccc([C@H](C)[C@](O)(c2cc(C)c(=O)n(C)c2)C(F)(F)F)c(Cl)c1)C(=O)OC
InChIInChI=1S/C24H25ClF3N3O5/c1-6-15(21(33)35-5)11-30-22(29)36-17-7-8-18(19(25)10-17)14(3)23(34,24(26,27)28)16-9-13(2)20(32)31(4)12-16/h6-12,14,34H,1H2,2-5H3,(H2,29,30)/b15-11+/t14-,23-/m0/s1
InChIKeyAWAVWXIFMBYCGI-MBLXVKSCSA-N
XLogP3.84
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate?
The IUPAC name of methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate (CID 89034533) is methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate.
What is the SMILES notation for methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate?
The canonical SMILES for methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate is C=C/C(=C\N=C(/N)Oc1ccc([C@H](C)[C@](O)(c2cc(C)c(=O)n(C)c2)C(F)(F)F)c(Cl)c1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate?
The InChIKey is AWAVWXIFMBYCGI-MBLXVKSCSA-N. The full InChI is InChI=1S/C24H25ClF3N3O5/c1-6-15(21(33)35-5)11-30-22(29)36-17-7-8-18(19(25)10-17)14(3)23(34,24(26,27)28)16-9-13(2)20(32)31(4)12-16/h6-12,14,34H,1H2,2-5H3,(H2,29,30)/b15-11+/t14-,23-/m0/s1.
What are the key properties of methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate?
methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate has a molecular weight of 527.93 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[[amino-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methylidene]amino]methylidene]but-3-enoate is sourced from PubChem (CID 89034533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).