methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate

C30H30F4N4O4 — CID 118153701

IUPACmethyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1/N=C(/Nc1cc(C(F)(F)F)ccc1OC)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C30H30F4N4O4/c1-40-23-8-5-7-22(19-23)37-14-16-38(17-15-37)29(35-25-18-21(30(32,33)34)11-12-26(25)41-2)36-28-20(6-4-9-24(28)31)10-13-27(39)42-3/h4-13,18-19H,14-17H2,1-3H3,(H,35,36)/b13-10+
InChIKeyWWMNAGQOCWVLII-JLHYYAGUSA-N
MW586.59 g/mol
LogP5.97
Rot. Bonds7

About methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate (PubChem CID 118153701) has the molecular formula C30H30F4N4O4 and a molecular weight of 586.59 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate
PubChem CID118153701
Molecular FormulaC30H30F4N4O4
Molecular Weight586.59 g/mol
Exact Mass586.22
IUPAC Namemethyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(F)c1/N=C(/Nc1cc(C(F)(F)F)ccc1OC)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C30H30F4N4O4/c1-40-23-8-5-7-22(19-23)37-14-16-38(17-15-37)29(35-25-18-21(30(32,33)34)11-12-26(25)41-2)36-28-20(6-4-9-24(28)31)10-13-27(39)42-3/h4-13,18-19H,14-17H2,1-3H3,(H,35,36)/b13-10+
InChIKeyWWMNAGQOCWVLII-JLHYYAGUSA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)anilino]methylideneamino]phenyl]prop-2-enoate
CID 122649739
3-[3-fluoro-2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 69081740
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 34854841
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 3856501
methyl (E)-3-[3-fluoro-2-[[2-(2-iminoethenoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enoate
CID 176532902
N-(2,5-dimethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 531811
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
(E)-3-(2,5-dimethoxyphenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 2444640
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate (CID 118153701) is methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(F)c1/N=C(/Nc1cc(C(F)(F)F)ccc1OC)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate?
The InChIKey is WWMNAGQOCWVLII-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H30F4N4O4/c1-40-23-8-5-7-22(19-23)37-14-16-38(17-15-37)29(35-25-18-21(30(32,33)34)11-12-26(25)41-2)36-28-20(6-4-9-24(28)31)10-13-27(39)42-3/h4-13,18-19H,14-17H2,1-3H3,(H,35,36)/b13-10+.
What are the key properties of methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate has a molecular weight of 586.59 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-fluoro-2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-[2-methoxy-5-(trifluoromethyl)anilino]methylidene]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 118153701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).