2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)

C22H17ClF6N4O5 — CID 117074792

IUPAC2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)Nc1ccc(-c2ccncn2)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN4O.2C2HF3O2/c19-14-5-1-13(2-6-14)17(20)18(24)23-15-7-3-12(4-8-15)16-9-10-21-11-22-16;2*3-2(4,5)1(6)7/h1-11,17H,20H2,(H,23,24);2*(H,6,7)
InChIKeyNEUYSUVGDPSZJZ-UHFFFAOYSA-N
MW566.84 g/mol
LogP4.70
Rot. Bonds4

About 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)

2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074792) has the molecular formula C22H17ClF6N4O5 and a molecular weight of 566.84 g/mol. Its IUPAC name is 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074792
Molecular FormulaC22H17ClF6N4O5
Molecular Weight566.84 g/mol
Exact Mass566.08
IUPAC Name2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)Nc1ccc(-c2ccncn2)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15ClN4O.2C2HF3O2/c19-14-5-1-13(2-6-14)17(20)18(24)23-15-7-3-12(4-8-15)16-9-10-21-11-22-16;2*3-2(4,5)1(6)7/h1-11,17H,20H2,(H,23,24);2*(H,6,7)
InChIKeyNEUYSUVGDPSZJZ-UHFFFAOYSA-N
XLogP4.70
TPSA155.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.84
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
CID 16678106
2-[4-(3-Aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946691
(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-2-(pyrimidin-2-ylamino)propanamide
CID 89711418
6-(4-Chlorophenyl)-2-(ethylamino)-8-[(4-fluorophenyl)methyl]pteridin-7-one
CID 3234121
4-(4-fluorophenyl)-1-methyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid
CID 44402614
2-(4-chlorophenyl)-N-[3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]acetamide
CID 44448725
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-[(4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-propionic acid
CID 44461449
2-(4-chlorophenyl)-N-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
CID 44525924
(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527774
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-5-methylpyrimidin-4-yl]amino]-4-methyl-N-phenylpentanamide;2,2,2-trifluoroacetic acid
CID 44527961
3-[6-(4-Chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide
CID 44573748
N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 91800657

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 117074792) is 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid) is NC(C(=O)Nc1ccc(-c2ccncn2)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NEUYSUVGDPSZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O.2C2HF3O2/c19-14-5-1-13(2-6-14)17(20)18(24)23-15-7-3-12(4-8-15)16-9-10-21-11-22-16;2*3-2(4,5)1(6)7/h1-11,17H,20H2,(H,23,24);2*(H,6,7).
What are the key properties of 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.84 g/mol, XLogP of 4.70, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-chlorophenyl)-N-(4-pyrimidin-4-ylphenyl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).