N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide

C16H19Cl2F3N2O — CID 58696249

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
SMILESC=CC[C@](CN(C)C(=O)CC(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2F3N2O/c1-4-7-15(22-2,11-5-6-12(17)13(18)8-11)10-23(3)14(24)9-16(19,20)21/h4-6,8,22H,1,7,9-10H2,2-3H3/t15-/m1/s1
InChIKeyPIVZSASOUHNKSC-OAHLLOKOSA-N
MW383.24 g/mol
LogP4.39
Rot. Bonds7

About N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide

N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide (PubChem CID 58696249) has the molecular formula C16H19Cl2F3N2O and a molecular weight of 383.24 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
PubChem CID58696249
Molecular FormulaC16H19Cl2F3N2O
Molecular Weight383.24 g/mol
Exact Mass382.08
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
SMILESC=CC[C@](CN(C)C(=O)CC(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2F3N2O/c1-4-7-15(22-2,11-5-6-12(17)13(18)8-11)10-23(3)14(24)9-16(19,20)21/h4-6,8,22H,1,7,9-10H2,2-3H3/t15-/m1/s1
InChIKeyPIVZSASOUHNKSC-OAHLLOKOSA-N
XLogP4.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide 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

N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 2854245
(S)-N-(2,3,4-trichlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11573849
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
(S)-N-(2,3-dichlorobenzyl)-N-(pyrrolidin-3-yl)pivalamide
CID 44578075
N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
CID 56596345
US9980929, Example 23
CID 122521894
US9980929, Example 30
CID 122521926
Dodecanamide, N-(3,4-dichlorobenzyl)-
CID 59306
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-3-ethylpentanamide
CID 53383999
N-benzyl-2-[(3,4-dichlorophenyl)methyl-methylamino]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 53384016
Acetamide, N-(1-(3,4-dichlorophenyl)propyl)-2-(diethylamino)-
CID 3039074
1-Pyrrolidineacetamide, N-(1-(3,4-dichlorophenyl)propyl)-
CID 3039076

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide (CID 58696249) is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide is C=CC[C@](CN(C)C(=O)CC(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide?
The InChIKey is PIVZSASOUHNKSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19Cl2F3N2O/c1-4-7-15(22-2,11-5-6-12(17)13(18)8-11)10-23(3)14(24)9-16(19,20)21/h4-6,8,22H,1,7,9-10H2,2-3H3/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide?
N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide has a molecular weight of 383.24 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide is sourced from PubChem (CID 58696249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).