methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate

C19H14F3N3O3 — CID 28639320

IUPACmethyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H14F3N3O3/c1-28-18(27)13(10-23)11-24-15-7-5-12(6-8-15)17(26)25-16-4-2-3-14(9-16)19(20,21)22/h2-9,11,24H,1H3,(H,25,26)/b13-11-
InChIKeyFITQELSUWOWWLD-QBFSEMIESA-N
MW389.33 g/mol
LogP3.95
Rot. Bonds5

About methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate

methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate (PubChem CID 28639320) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate
PubChem CID28639320
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Namemethyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H14F3N3O3/c1-28-18(27)13(10-23)11-24-15-7-5-12(6-8-15)17(26)25-16-4-2-3-14(9-16)19(20,21)22/h2-9,11,24H,1H3,(H,25,26)/b13-11-
InChIKeyFITQELSUWOWWLD-QBFSEMIESA-N
XLogP3.95
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 69054016
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate (CID 28639320) is methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate is COC(=O)/C(C#N)=C\Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate?
The InChIKey is FITQELSUWOWWLD-QBFSEMIESA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-28-18(27)13(10-23)11-24-15-7-5-12(6-8-15)17(26)25-16-4-2-3-14(9-16)19(20,21)22/h2-9,11,24H,1H3,(H,25,26)/b13-11-.
What are the key properties of methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate?
methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate has a molecular weight of 389.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]prop-2-enoate is sourced from PubChem (CID 28639320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).