(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide

C19H20F3N3O3 — CID 9277077

IUPAC(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H20F3N3O3/c1-13(14-5-3-2-4-6-14)11-18(26)24-10-9-23-16-8-7-15(19(20,21)22)12-17(16)25(27)28/h2-8,12-13,23H,9-11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyLZDFCLGIYIYXLJ-ZDUSSCGKSA-N
MW395.38 g/mol
LogP4.34
Rot. Bonds8

About (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide

(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide (PubChem CID 9277077) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
PubChem CID9277077
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H20F3N3O3/c1-13(14-5-3-2-4-6-14)11-18(26)24-10-9-23-16-8-7-15(19(20,21)22)12-17(16)25(27)28/h2-8,12-13,23H,9-11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyLZDFCLGIYIYXLJ-ZDUSSCGKSA-N
XLogP4.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
CID 17420812
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide (CID 9277077) is (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide is C[C@@H](CC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide?
The InChIKey is LZDFCLGIYIYXLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-13(14-5-3-2-4-6-14)11-18(26)24-10-9-23-16-8-7-15(19(20,21)22)12-17(16)25(27)28/h2-8,12-13,23H,9-11H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide?
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide has a molecular weight of 395.38 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide is sourced from PubChem (CID 9277077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).