4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate

C47H41F6N9O9 — CID 158214169

IUPAC4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CC(=O)OC)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CC(N)=O)cc2)ccn1
InChIInChI=1S/C24H21F3N4O5.C23H20F3N5O4/c1-28-22(33)20-13-18(9-10-29-20)36-17-7-5-16(6-8-17)30-23(34)31-19-12-15(24(25,26)27)4-3-14(19)11-21(32)35-2;1-28-21(33)19-12-17(8-9-29-19)35-16-6-4-15(5-7-16)30-22(34)31-18-11-14(23(24,25)26)3-2-13(18)10-20(27)32/h3-10,12-13H,11H2,1-2H3,(H,28,33)(H2,30,31,34);2-9,11-12H,10H2,1H3,(H2,27,32)(H,28,33)(H2,30,31,34)
InChIKeyGCLAPQPVCXKCBK-UHFFFAOYSA-N
MW989.89 g/mol
LogP8.54
Rot. Bonds14

About 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate

4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate (PubChem CID 158214169) has the molecular formula C47H41F6N9O9 and a molecular weight of 989.89 g/mol. Its IUPAC name is 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate
PubChem CID158214169
Molecular FormulaC47H41F6N9O9
Molecular Weight989.89 g/mol
Exact Mass989.29
IUPAC Name4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CC(=O)OC)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CC(N)=O)cc2)ccn1
InChIInChI=1S/C24H21F3N4O5.C23H20F3N5O4/c1-28-22(33)20-13-18(9-10-29-20)36-17-7-5-16(6-8-17)30-23(34)31-19-12-15(24(25,26)27)4-3-14(19)11-21(32)35-2;1-28-21(33)19-12-17(8-9-29-19)35-16-6-4-15(5-7-16)30-22(34)31-18-11-14(23(24,25)26)3-2-13(18)10-20(27)32/h3-10,12-13H,11H2,1-2H3,(H,28,33)(H2,30,31,34);2-9,11-12H,10H2,1H3,(H2,27,32)(H,28,33)(H2,30,31,34)
InChIKeyGCLAPQPVCXKCBK-UHFFFAOYSA-N
XLogP8.54
TPSA254.09 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.89
LogP ≤ 58.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

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
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-methyl-4-[4-[[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919781
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
N-methyl-4-[4-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11720856
N-methyl-4-[3-[[2-[2-(methylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919866
N-(2-hydroxyethyl)formamide;N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143211467
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate (CID 158214169) is 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CC(=O)OC)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3CC(N)=O)cc2)ccn1.
What is the InChIKey of 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is GCLAPQPVCXKCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5.C23H20F3N5O4/c1-28-22(33)20-13-18(9-10-29-20)36-17-7-5-16(6-8-17)30-23(34)31-19-12-15(24(25,26)27)4-3-14(19)11-21(32)35-2;1-28-21(33)19-12-17(8-9-29-19)35-16-6-4-15(5-7-16)30-22(34)31-18-11-14(23(24,25)26)3-2-13(18)10-20(27)32/h3-10,12-13H,11H2,1-2H3,(H,28,33)(H2,30,31,34);2-9,11-12H,10H2,1H3,(H2,27,32)(H,28,33)(H2,30,31,34).
What are the key properties of 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate?
4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 989.89 g/mol, XLogP of 8.54, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 158214169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).