4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

C23H19ClF3N3O3 — CID 11503895

IUPAC4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(9-10-29-20)33-16-4-2-3-14(11-16)5-8-21(31)30-15-6-7-19(24)18(12-15)23(25,26)27/h2-4,6-7,9-13H,5,8H2,1H3,(H,28,32)(H,30,31)
InChIKeyLZXBYWPKXVEZFV-UHFFFAOYSA-N
MW477.87 g/mol
LogP5.48
Rot. Bonds7

About 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11503895) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11503895
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(9-10-29-20)33-16-4-2-3-14(11-16)5-8-21(31)30-15-6-7-19(24)18(12-15)23(25,26)27/h2-4,6-7,9-13H,5,8H2,1H3,(H,28,32)(H,30,31)
InChIKeyLZXBYWPKXVEZFV-UHFFFAOYSA-N
XLogP5.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 11503895) is 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is LZXBYWPKXVEZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(9-10-29-20)33-16-4-2-3-14(11-16)5-8-21(31)30-15-6-7-19(24)18(12-15)23(25,26)27/h2-4,6-7,9-13H,5,8H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11503895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).