N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide

C17H20ClFN2O2 — CID 166418456

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(Cl)ccc1F)C1CCN(C(=O)CC)C1
InChIInChI=1S/C17H20ClFN2O2/c1-3-16(22)20-8-7-14(11-20)21(17(23)4-2)10-12-9-13(18)5-6-15(12)19/h4-6,9,14H,2-3,7-8,10-11H2,1H3
InChIKeyAZAANETVWGWSKZ-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.00
Rot. Bonds5

About N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide

N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide (PubChem CID 166418456) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide
PubChem CID166418456
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(Cl)ccc1F)C1CCN(C(=O)CC)C1
InChIInChI=1S/C17H20ClFN2O2/c1-3-16(22)20-8-7-14(11-20)21(17(23)4-2)10-12-9-13(18)5-6-15(12)19/h4-6,9,14H,2-3,7-8,10-11H2,1H3
InChIKeyAZAANETVWGWSKZ-UHFFFAOYSA-N
XLogP3.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 147203332
1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927533
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide
CID 166419955
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817241
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707
2-(5-chloro-2-methoxyphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900213
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-[4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]propan-1-one
CID 23029946
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
(4-chloro-2-hydroxyphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63528702

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide (CID 166418456) is N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide is C=CC(=O)N(Cc1cc(Cl)ccc1F)C1CCN(C(=O)CC)C1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide?
The InChIKey is AZAANETVWGWSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-3-16(22)20-8-7-14(11-20)21(17(23)4-2)10-12-9-13(18)5-6-15(12)19/h4-6,9,14H,2-3,7-8,10-11H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide?
N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide has a molecular weight of 338.81 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide is sourced from PubChem (CID 166418456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).