[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

C17H12ClF3N2O4 — CID 46793180

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H12ClF3N2O4/c18-12-4-7-14(22-9-12)23-15(24)10-26-16(25)8-3-11-1-5-13(6-2-11)27-17(19,20)21/h1-9H,10H2,(H,22,23,24)/b8-3+
InChIKeyUAUZPIDPHYSMFH-FPYGCLRLSA-N
MW400.74 g/mol
LogP3.83
Rot. Bonds6

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 46793180) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID46793180
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H12ClF3N2O4/c18-12-4-7-14(22-9-12)23-15(24)10-26-16(25)8-3-11-1-5-13(6-2-11)27-17(19,20)21/h1-9H,10H2,(H,22,23,24)/b8-3+
InChIKeyUAUZPIDPHYSMFH-FPYGCLRLSA-N
XLogP3.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5025712
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 31975754
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828808
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721460
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2420260
(E)-N-(5-chloro-2-pyridinyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 33327740
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873014
(Z)-N-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 22301767

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 46793180) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is UAUZPIDPHYSMFH-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c18-12-4-7-14(22-9-12)23-15(24)10-26-16(25)8-3-11-1-5-13(6-2-11)27-17(19,20)21/h1-9H,10H2,(H,22,23,24)/b8-3+.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 400.74 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 46793180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).