N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C17H20F3N3O2 — CID 87319471

IUPACN-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCCC(NC(=O)C(F)(F)F)C(=O)NCCCC#Cc1ccccc1N
InChIInChI=1S/C17H20F3N3O2/c1-2-14(23-16(25)17(18,19)20)15(24)22-11-7-3-4-8-12-9-5-6-10-13(12)21/h5-6,9-10,14H,2-3,7,11,21H2,1H3,(H,22,24)(H,23,25)
InChIKeyXLDJIHHLMWWPJF-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.97
Rot. Bonds6

About N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 87319471) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID87319471
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC NameN-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCCC(NC(=O)C(F)(F)F)C(=O)NCCCC#Cc1ccccc1N
InChIInChI=1S/C17H20F3N3O2/c1-2-14(23-16(25)17(18,19)20)15(24)22-11-7-3-4-8-12-9-5-6-10-13(12)21/h5-6,9-10,14H,2-3,7,11,21H2,1H3,(H,22,24)(H,23,25)
InChIKeyXLDJIHHLMWWPJF-UHFFFAOYSA-N
XLogP1.97
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[7-(2-aminophenyl)hepta-1,6-diynyl]aniline
CID 10802293
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide
CID 102474059
N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide
CID 71914381
2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide
CID 22976427
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid
CID 166390672
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
6-(2-acetamidobutanoylamino)-N-(4-aminobutyl)hexanamide;1,1-diphenylethylbenzene;ethane
CID 143866823
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 87319471) is N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CCC(NC(=O)C(F)(F)F)C(=O)NCCCC#Cc1ccccc1N.
What is the InChIKey of N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is XLDJIHHLMWWPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-2-14(23-16(25)17(18,19)20)15(24)22-11-7-3-4-8-12-9-5-6-10-13(12)21/h5-6,9-10,14H,2-3,7,11,21H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 355.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminophenyl)pent-4-ynyl]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 87319471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).