(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C18H18F3N3O5 — CID 7611553

IUPAC(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18F3N3O5/c1-10(17(25)23-14-9-12(28-2)5-7-16(14)29-3)22-13-6-4-11(18(19,20)21)8-15(13)24(26)27/h4-10,22H,1-3H3,(H,23,25)/t10-/m0/s1
InChIKeyNYUJBXFRHHFTMP-JTQLQIEISA-N
MW413.35 g/mol
LogP4.07
Rot. Bonds7

About (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 7611553) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID7611553
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18F3N3O5/c1-10(17(25)23-14-9-12(28-2)5-7-16(14)29-3)22-13-6-4-11(18(19,20)21)8-15(13)24(26)27/h4-10,22H,1-3H3,(H,23,25)/t10-/m0/s1
InChIKeyNYUJBXFRHHFTMP-JTQLQIEISA-N
XLogP4.07
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 31663943
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844
(2R)-2-(4-methoxy-2-nitrophenoxy)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7473538
(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611751
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42986873

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 7611553) is (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is COc1ccc(OC)c(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is NYUJBXFRHHFTMP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18F3N3O5/c1-10(17(25)23-14-9-12(28-2)5-7-16(14)29-3)22-13-6-4-11(18(19,20)21)8-15(13)24(26)27/h4-10,22H,1-3H3,(H,23,25)/t10-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 413.35 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 7611553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).