2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide

C17H17Cl2FN2O — CID 42663140

IUPAC2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)C(Cl)Cl
InChIInChI=1S/C17H17Cl2FN2O/c1-2-9-22(17(23)16(18)19)12-15-4-3-10-21(15)11-13-5-7-14(20)8-6-13/h2-8,10,16H,1,9,11-12H2
InChIKeyIWTWFAZDKSLJIU-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.99
Rot. Bonds7

About 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide

2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide (PubChem CID 42663140) has the molecular formula C17H17Cl2FN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide
PubChem CID42663140
Molecular FormulaC17H17Cl2FN2O
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)C(Cl)Cl
InChIInChI=1S/C17H17Cl2FN2O/c1-2-9-22(17(23)16(18)19)12-15-4-3-10-21(15)11-13-5-7-14(20)8-6-13/h2-8,10,16H,1,9,11-12H2
InChIKeyIWTWFAZDKSLJIU-UHFFFAOYSA-N
XLogP3.99
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 4527418
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-prop-2-enylpropanamide
CID 810411
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 3639052
3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42763133
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(4-methoxyphenyl)-N-prop-2-enylacetamide
CID 3899673
4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 5028064
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 3428555
2-chloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 3532882
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 3348537
3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4017208
N-[(1-benzylpyrrol-2-yl)methyl]-2-fluoro-N-prop-2-enylbenzamide
CID 810272
(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
CID 7356708

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide (CID 42663140) is 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide is C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide?
The InChIKey is IWTWFAZDKSLJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O/c1-2-9-22(17(23)16(18)19)12-15-4-3-10-21(15)11-13-5-7-14(20)8-6-13/h2-8,10,16H,1,9,11-12H2.
What are the key properties of 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide?
2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide has a molecular weight of 355.24 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 42663140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).