(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C17H15F4N3O3 — CID 7611844

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H15F4N3O3/c1-10(16(25)22-9-11-2-5-13(18)6-3-11)23-14-7-4-12(17(19,20)21)8-15(14)24(26)27/h2-8,10,23H,9H2,1H3,(H,22,25)/t10-/m0/s1
InChIKeyREGXUNHOSZPOQQ-JTQLQIEISA-N
MW385.32 g/mol
LogP3.87
Rot. Bonds6

About (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 7611844) has the molecular formula C17H15F4N3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID7611844
Molecular FormulaC17H15F4N3O3
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H15F4N3O3/c1-10(16(25)22-9-11-2-5-13(18)6-3-11)23-14-7-4-12(17(19,20)21)8-15(14)24(26)27/h2-8,10,23H,9H2,1H3,(H,22,25)/t10-/m0/s1
InChIKeyREGXUNHOSZPOQQ-JTQLQIEISA-N
XLogP3.87
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 24501812
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
CID 32874617
(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611553
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 7611844) is (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is REGXUNHOSZPOQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F4N3O3/c1-10(16(25)22-9-11-2-5-13(18)6-3-11)23-14-7-4-12(17(19,20)21)8-15(14)24(26)27/h2-8,10,23H,9H2,1H3,(H,22,25)/t10-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 385.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 7611844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).