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

C18H18F3N3O3 — CID 7610367

IUPAC(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18F3N3O3/c1-10-4-6-14(11(2)8-10)23-17(25)12(3)22-15-7-5-13(18(19,20)21)9-16(15)24(26)27/h4-9,12,22H,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyLGMNPUBFXBBGIH-LBPRGKRZSA-N
MW381.35 g/mol
LogP4.67
Rot. Bonds5

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

(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 7610367) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID7610367
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H18F3N3O3/c1-10-4-6-14(11(2)8-10)23-17(25)12(3)22-15-7-5-13(18(19,20)21)9-16(15)24(26)27/h4-9,12,22H,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyLGMNPUBFXBBGIH-LBPRGKRZSA-N
XLogP4.67
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.67
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

(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611553
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
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 5185963
(4-chloro-2-methylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611751
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 98649783
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 7610367) is (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is Cc1ccc(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is LGMNPUBFXBBGIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10-4-6-14(11(2)8-10)23-17(25)12(3)22-15-7-5-13(18(19,20)21)9-16(15)24(26)27/h4-9,12,22H,1-3H3,(H,23,25)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 381.35 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 7610367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).