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

C17H12ClF3N2O3 — CID 6219615

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H12ClF3N2O3/c18-13-5-6-14(22-9-13)23-15(24)10-26-16(25)7-4-11-2-1-3-12(8-11)17(19,20)21/h1-9H,10H2,(H,22,23,24)/b7-4+
InChIKeyUIDNUNFRXKTTBZ-QPJJXVBHSA-N
MW384.74 g/mol
LogP3.95
Rot. Bonds5

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

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 6219615) has the molecular formula C17H12ClF3N2O3 and a molecular weight of 384.74 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID6219615
Molecular FormulaC17H12ClF3N2O3
Molecular Weight384.74 g/mol
Exact Mass384.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H12ClF3N2O3/c18-13-5-6-14(22-9-13)23-15(24)10-26-16(25)7-4-11-2-1-3-12(8-11)17(19,20)21/h1-9H,10H2,(H,22,23,24)/b7-4+
InChIKeyUIDNUNFRXKTTBZ-QPJJXVBHSA-N
XLogP3.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 6219615) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UIDNUNFRXKTTBZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12ClF3N2O3/c18-13-5-6-14(22-9-13)23-15(24)10-26-16(25)7-4-11-2-1-3-12(8-11)17(19,20)21/h1-9H,10H2,(H,22,23,24)/b7-4+.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 384.74 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6219615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).