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

C24H18F8N4O3 — CID 138743264

IUPAC4-[4-[[2-[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-oxoethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NCC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1
InChIInChI=1S/C24H18F8N4O3/c1-33-21(38)19-11-16(8-9-34-19)39-15-5-3-14(4-6-15)35-12-20(37)36-18-10-13(2-7-17(18)25)22(26,23(27,28)29)24(30,31)32/h2-11,35H,12H2,1H3,(H,33,38)(H,36,37)
InChIKeyAPBXCUBYDGSTAA-UHFFFAOYSA-N
MW562.42 g/mol
LogP5.71
Rot. Bonds8

About 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

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 (PubChem CID 138743264) has the molecular formula C24H18F8N4O3 and a molecular weight of 562.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[[2-[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-oxoethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID138743264
Molecular FormulaC24H18F8N4O3
Molecular Weight562.42 g/mol
Exact Mass562.13
IUPAC Name4-[4-[[2-[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-oxoethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NCC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1
InChIInChI=1S/C24H18F8N4O3/c1-33-21(38)19-11-16(8-9-34-19)39-15-5-3-14(4-6-15)35-12-20(37)36-18-10-13(2-7-17(18)25)22(26,23(27,28)29)24(30,31)32/h2-11,35H,12H2,1H3,(H,33,38)(H,36,37)
InChIKeyAPBXCUBYDGSTAA-UHFFFAOYSA-N
XLogP5.71
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-[4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;bis(4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);bis(4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);N-methyl-4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 159371005
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[(2-fluoro-5-iodophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743251
4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919764
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
4-[4-[[2-(2-fluoro-5-methylanilino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743714
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1cc(Oc2ccc(NCC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1.
What is the InChIKey of 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?
The InChIKey is APBXCUBYDGSTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8N4O3/c1-33-21(38)19-11-16(8-9-34-19)39-15-5-3-14(4-6-15)35-12-20(37)36-18-10-13(2-7-17(18)25)22(26,23(27,28)29)24(30,31)32/h2-11,35H,12H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 562.42 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138743264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).