4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide

C28H23ClF3N5O3 — CID 11512518

IUPAC4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
SMILESO=C(/C=C/c1cccc(Oc2ccnc(C(=O)NCCCn3ccnc3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H23ClF3N5O3/c29-24-7-6-20(16-23(24)28(30,31)32)36-26(38)8-5-19-3-1-4-21(15-19)40-22-9-11-34-25(17-22)27(39)35-10-2-13-37-14-12-33-18-37/h1,3-9,11-12,14-18H,2,10,13H2,(H,35,39)(H,36,38)/b8-5+
InChIKeyISPCLSAUJSKDCI-VMPITWQZSA-N
MW569.97 g/mol
LogP6.21
Rot. Bonds10

About 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide

4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide (PubChem CID 11512518) has the molecular formula C28H23ClF3N5O3 and a molecular weight of 569.97 g/mol. Its IUPAC name is 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
PubChem CID11512518
Molecular FormulaC28H23ClF3N5O3
Molecular Weight569.97 g/mol
Exact Mass569.14
IUPAC Name4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
SMILESO=C(/C=C/c1cccc(Oc2ccnc(C(=O)NCCCn3ccnc3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H23ClF3N5O3/c29-24-7-6-20(16-23(24)28(30,31)32)36-26(38)8-5-19-3-1-4-21(15-19)40-22-9-11-34-25(17-22)27(39)35-10-2-13-37-14-12-33-18-37/h1,3-9,11-12,14-18H,2,10,13H2,(H,35,39)(H,36,38)/b8-5+
InChIKeyISPCLSAUJSKDCI-VMPITWQZSA-N
XLogP6.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide (CID 11512518) is 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide is O=C(/C=C/c1cccc(Oc2ccnc(C(=O)NCCCn3ccnc3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The InChIKey is ISPCLSAUJSKDCI-VMPITWQZSA-N. The full InChI is InChI=1S/C28H23ClF3N5O3/c29-24-7-6-20(16-23(24)28(30,31)32)36-26(38)8-5-19-3-1-4-21(15-19)40-22-9-11-34-25(17-22)27(39)35-10-2-13-37-14-12-33-18-37/h1,3-9,11-12,14-18H,2,10,13H2,(H,35,39)(H,36,38)/b8-5+.
What are the key properties of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide has a molecular weight of 569.97 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 11512518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).