(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide

C17H17F3N2O — CID 30335335

IUPAC(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1cccc(N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C17H17F3N2O/c1-9-5-4-6-13(10(9)2)21-11(3)17(23)22-14-8-7-12(18)15(19)16(14)20/h4-8,11,21H,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyIVWTZLSJHVISDT-NSHDSACASA-N
MW322.33 g/mol
LogP4.16
Rot. Bonds4

About (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 30335335) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID30335335
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1cccc(N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C17H17F3N2O/c1-9-5-4-6-13(10(9)2)21-11(3)17(23)22-14-8-7-12(18)15(19)16(14)20/h4-8,11,21H,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyIVWTZLSJHVISDT-NSHDSACASA-N
XLogP4.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 46757405
2-(4-chloroanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4968842
2-(2,3-dimethylanilino)-N-(3-methylphenyl)propanamide
CID 46757400
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
(2R)-2-(4-chloro-2-methoxy-5-methylanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 2471713
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
(2R)-2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 7928461
(2S)-2-(2,3-dimethylanilino)-N-(methylcarbamoyl)propanamide
CID 40973670
1-(2-propan-2-ylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892439
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
N-(tert-butylcarbamoyl)-2-(2,3-dimethylanilino)propanamide
CID 51242343
(2S)-2-(2,3-dimethylanilino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8566315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide (CID 30335335) is (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide is Cc1cccc(N[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is IVWTZLSJHVISDT-NSHDSACASA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-9-5-4-6-13(10(9)2)21-11(3)17(23)22-14-8-7-12(18)15(19)16(14)20/h4-8,11,21H,1-3H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 322.33 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 30335335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).