4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

C28H32F3N5O3 — CID 159439313

IUPAC4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCN(C)C)cc2)ccn1
InChIInChI=1S/C28H32F3N5O3/c1-32-27(38)24-18-22(13-14-33-24)39-21-9-5-19(6-10-21)7-12-26(37)34-23-17-20(28(29,30)31)8-11-25(23)36(4)16-15-35(2)3/h5-6,8-11,13-14,17-18H,7,12,15-16H2,1-4H3,(H,32,38)(H,34,37)
InChIKeyLRYVRFYWENRICJ-UHFFFAOYSA-N
MW543.59 g/mol
LogP4.82
Rot. Bonds11

About 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 159439313) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID159439313
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Name4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCN(C)C)cc2)ccn1
InChIInChI=1S/C28H32F3N5O3/c1-32-27(38)24-18-22(13-14-33-24)39-21-9-5-19(6-10-21)7-12-26(37)34-23-17-20(28(29,30)31)8-11-25(23)36(4)16-15-35(2)3/h5-6,8-11,13-14,17-18H,7,12,15-16H2,1-4H3,(H,32,38)(H,34,37)
InChIKeyLRYVRFYWENRICJ-UHFFFAOYSA-N
XLogP4.82
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 159272609
4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044540
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-methyl-4-[4-[2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethoxy]phenoxy]pyridine-2-carboxamide
CID 90044425
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
4-[4-[3-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674488
4-[4-[3-(1,3-dihydro-2-benzofuran-5-ylamino)-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674639
4-[4-[[2-[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-oxoethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743264
4-[3-[3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674619
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 159439313) is 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCN(C)C)cc2)ccn1.
What is the InChIKey of 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is LRYVRFYWENRICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-32-27(38)24-18-22(13-14-33-24)39-21-9-5-19(6-10-21)7-12-26(37)34-23-17-20(28(29,30)31)8-11-25(23)36(4)16-15-35(2)3/h5-6,8-11,13-14,17-18H,7,12,15-16H2,1-4H3,(H,32,38)(H,34,37).
What are the key properties of 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 159439313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).