N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide

C21H22Cl2FNO — CID 19891492

IUPACN-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
SMILESC/C=C/CN(C(=O)C(Cl)c1cccc(F)c1)c1ccc(Cl)c(C(C)C)c1
InChIInChI=1S/C21H22Cl2FNO/c1-4-5-11-25(17-9-10-19(22)18(13-17)14(2)3)21(26)20(23)15-7-6-8-16(24)12-15/h4-10,12-14,20H,11H2,1-3H3/b5-4+
InChIKeyUINUXGJVGIMPPC-SNAWJCMRSA-N
MW394.32 g/mol
LogP6.49
Rot. Bonds6

About N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide

N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide (PubChem CID 19891492) has the molecular formula C21H22Cl2FNO and a molecular weight of 394.32 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
PubChem CID19891492
Molecular FormulaC21H22Cl2FNO
Molecular Weight394.32 g/mol
Exact Mass393.11
IUPAC NameN-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
SMILESC/C=C/CN(C(=O)C(Cl)c1cccc(F)c1)c1ccc(Cl)c(C(C)C)c1
InChIInChI=1S/C21H22Cl2FNO/c1-4-5-11-25(17-9-10-19(22)18(13-17)14(2)3)21(26)20(23)15-7-6-8-16(24)12-15/h4-10,12-14,20H,11H2,1-3H3/b5-4+
InChIKeyUINUXGJVGIMPPC-SNAWJCMRSA-N
XLogP6.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-enyl-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3,5-difluorophenyl)acetamide
CID 54352483
N-but-2-enyl-2-chloro-N-(2-chloro-5-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide
CID 174304229
N-but-2-enyl-2-chloro-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54049845
2-chloro-N-(3-chloro-4-fluorophenyl)-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide
CID 42698583
2-chloro-2-(3-fluorophenyl)acetamide
CID 62225850
2-chloro-1,2-bis(3-fluorophenyl)ethanone
CID 21408832
N-ethyl-N-(3-fluorophenyl)-2,4-dihydroxy-5-propan-2-ylbenzamide
CID 146316508
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-amino-N-ethyl-N-(3-fluorophenyl)-3-methylpentanamide
CID 76924070
2-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365342
2-(3-chlorophenyl)-2-(4-chloro-3-propan-2-ylphenoxy)acetic acid
CID 21063798
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 81366330

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide (CID 19891492) is N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide is C/C=C/CN(C(=O)C(Cl)c1cccc(F)c1)c1ccc(Cl)c(C(C)C)c1.
What is the InChIKey of N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
The InChIKey is UINUXGJVGIMPPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H22Cl2FNO/c1-4-5-11-25(17-9-10-19(22)18(13-17)14(2)3)21(26)20(23)15-7-6-8-16(24)12-15/h4-10,12-14,20H,11H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide?
N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide has a molecular weight of 394.32 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-2-chloro-N-(4-chloro-3-propan-2-ylphenyl)-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 19891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).