2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C27H27F6N5O5 — CID 131865374

IUPAC2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F3N5O3.C2HF3O2/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33;3-2(4,5)1(6)7/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);(H,6,7)
InChIKeyHKUDTLYDLKBYHG-UHFFFAOYSA-N
MW615.53 g/mol
LogP5.43
Rot. Bonds7

About 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 131865374) has the molecular formula C27H27F6N5O5 and a molecular weight of 615.53 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID131865374
Molecular FormulaC27H27F6N5O5
Molecular Weight615.53 g/mol
Exact Mass615.19
IUPAC Name2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F3N5O3.C2HF3O2/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33;3-2(4,5)1(6)7/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);(H,6,7)
InChIKeyHKUDTLYDLKBYHG-UHFFFAOYSA-N
XLogP5.43
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117076920
5-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]phenyl]ethanone
CID 157103226
N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 66957852
7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 117074192
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 25072546
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074531
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5-difluoro-N-methylbenzamide;4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-methoxy-4-morpholin-4-ylaniline
CID 158638364
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 25071287
N-methyl-5-morpholin-4-yl-2-[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 58155051
2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide
CID 58155179
2-[[2-(2-fluoro-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one;2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;N-methyl-2-[[2-[(5-piperidin-1-yl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 159091216
2-[[4-(2-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a][1,3,5]triazin-2-yl]amino]-N-methylbenzamide
CID 118725432

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 131865374) is 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HKUDTLYDLKBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C2HF3O2/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33;3-2(4,5)1(6)7/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);(H,6,7).
What are the key properties of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131865374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).