2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide

C21H22F3N3O — CID 59557105

IUPAC2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
SMILES[C-]#[N+]c1ccc(N(CCC)CC(=O)N[C@@H](C)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O/c1-4-12-27(14-20(28)26-15(2)16-8-6-5-7-9-16)17-10-11-19(25-3)18(13-17)21(22,23)24/h5-11,13,15H,4,12,14H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyOJQQXOPQAVJFFZ-HNNXBMFYSA-N
MW389.42 g/mol
LogP5.35
Rot. Bonds7

About 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide

2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 59557105) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID59557105
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
SMILES[C-]#[N+]c1ccc(N(CCC)CC(=O)N[C@@H](C)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O/c1-4-12-27(14-20(28)26-15(2)16-8-6-5-7-9-16)17-10-11-19(25-3)18(13-17)21(22,23)24/h5-11,13,15H,4,12,14H2,1-2H3,(H,26,28)/t15-/m0/s1
InChIKeyOJQQXOPQAVJFFZ-HNNXBMFYSA-N
XLogP5.35
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide
CID 11668233
2-[N-acetyl-4-(diethylamino)anilino]-N-(1-phenylethyl)acetamide
CID 113176846
2-[methylsulfonyl(propyl)amino]-N-(1-phenylethyl)acetamide
CID 113147480
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902134
N-[4-(diethylamino)-2-methylphenyl]-N'-(1-phenylethyl)propanediamide
CID 108946023
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018
2-(butan-2-ylamino)-N-[(1S)-1-phenylethyl]acetamide
CID 63867528
2-[[(1R)-2-methyl-1-phenylpropyl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 9131711
2-[acetyl(pentyl)amino]-N-(1-phenylethyl)acetamide
CID 113166676
2-(N-acetyl-3,4-dichloroanilino)-N-(1-phenylethyl)acetamide
CID 113179432
N-(1-phenylethyl)-2-[piperidin-4-yl(propyl)amino]acetamide;hydrochloride
CID 119933122

Frequently Asked Questions

What is the IUPAC name of 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide (CID 59557105) is 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide is [C-]#[N+]c1ccc(N(CCC)CC(=O)N[C@@H](C)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is OJQQXOPQAVJFFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-4-12-27(14-20(28)26-15(2)16-8-6-5-7-9-16)17-10-11-19(25-3)18(13-17)21(22,23)24/h5-11,13,15H,4,12,14H2,1-2H3,(H,26,28)/t15-/m0/s1.
What are the key properties of 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide?
2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 389.42 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-isocyano-N-propyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 59557105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).