N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide

C17H19F3N4O — CID 87357102

IUPACN-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C)nc(NCCN(C(=O)C(F)(F)F)c2ccc(N)cc2)c1
InChIInChI=1S/C17H19F3N4O/c1-11-9-12(2)23-15(10-11)22-7-8-24(16(25)17(18,19)20)14-5-3-13(21)4-6-14/h3-6,9-10H,7-8,21H2,1-2H3,(H,22,23)
InChIKeyQVHUSKCYPJZZOJ-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.29
Rot. Bonds5

About N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide

N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87357102) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide
PubChem CID87357102
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC NameN-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C)nc(NCCN(C(=O)C(F)(F)F)c2ccc(N)cc2)c1
InChIInChI=1S/C17H19F3N4O/c1-11-9-12(2)23-15(10-11)22-7-8-24(16(25)17(18,19)20)14-5-3-13(21)4-6-14/h3-6,9-10H,7-8,21H2,1-2H3,(H,22,23)
InChIKeyQVHUSKCYPJZZOJ-UHFFFAOYSA-N
XLogP3.29
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
CID 71506872
L-375378
CID 154118
N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)-5-(Trifluoromethyl)phenyl)-N1,N2-Dimethylethane-1,2-Diamine
CID 91819607
N-(6-Amino-2,4-dimethyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
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CID 11741442
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CID 11762017
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-3-((R)-1-methyl-2-phenyl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11796404
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
Piperazine-1-carboxamide, 4
CID 2741409
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162664133
1-(2-oxo-1H-quinolin-5-yl)-3-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 162666327

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide (CID 87357102) is N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide is Cc1cc(C)nc(NCCN(C(=O)C(F)(F)F)c2ccc(N)cc2)c1.
What is the InChIKey of N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is QVHUSKCYPJZZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-11-9-12(2)23-15(10-11)22-7-8-24(16(25)17(18,19)20)14-5-3-13(21)4-6-14/h3-6,9-10H,7-8,21H2,1-2H3,(H,22,23).
What are the key properties of N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide?
N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 352.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-N-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87357102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).