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

C18H14ClF3N2O4 — CID 2420260

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H14ClF3N2O4/c1-27-13-5-2-11(3-6-13)4-7-16(26)28-10-15(25)24-17-14(19)8-12(9-23-17)18(20,21)22/h2-9H,10H2,1H3,(H,23,24,25)/b7-4+
InChIKeyRGWYMYUZPGHJCU-QPJJXVBHSA-N
MW414.77 g/mol
LogP3.96
Rot. Bonds6

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2420260) has the molecular formula C18H14ClF3N2O4 and a molecular weight of 414.77 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2420260
Molecular FormulaC18H14ClF3N2O4
Molecular Weight414.77 g/mol
Exact Mass414.06
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H14ClF3N2O4/c1-27-13-5-2-11(3-6-13)4-7-16(26)28-10-15(25)24-17-14(19)8-12(9-23-17)18(20,21)22/h2-9H,10H2,1H3,(H,23,24,25)/b7-4+
InChIKeyRGWYMYUZPGHJCU-QPJJXVBHSA-N
XLogP3.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.77
LogP ≤ 53.96
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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475003
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2407087
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 31710438
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6064785
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 2404388
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3462491
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604864
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223591
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2420260) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is RGWYMYUZPGHJCU-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4/c1-27-13-5-2-11(3-6-13)4-7-16(26)28-10-15(25)24-17-14(19)8-12(9-23-17)18(20,21)22/h2-9H,10H2,1H3,(H,23,24,25)/b7-4+.
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 414.77 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2420260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).