N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide

C17H18F2N2O3 — CID 172887594

IUPACN-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)C2Cc3ccccc3O2)CCC1(F)F
InChIInChI=1S/C17H18F2N2O3/c1-2-15(22)20-14-10-21(8-7-17(14,18)19)16(23)13-9-11-5-3-4-6-12(11)24-13/h2-6,13-14H,1,7-10H2,(H,20,22)
InChIKeyCSGFWXZIEZWAEO-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.53
Rot. Bonds3

About N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide

N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide (PubChem CID 172887594) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide
PubChem CID172887594
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC NameN-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)C2Cc3ccccc3O2)CCC1(F)F
InChIInChI=1S/C17H18F2N2O3/c1-2-15(22)20-14-10-21(8-7-17(14,18)19)16(23)13-9-11-5-3-4-6-12(11)24-13/h2-6,13-14H,1,7-10H2,(H,20,22)
InChIKeyCSGFWXZIEZWAEO-UHFFFAOYSA-N
XLogP1.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide with MolForge

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Related Compounds

2,3-dihydro-1-benzofuran-2-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304626
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123309
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[(3S)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119934449
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 62061970
2,3-dihydro-1-benzofuran-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 119402574
2,3-dihydro-1-benzofuran-2-yl-(2-phenylmorpholin-4-yl)methanone
CID 134040017
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 95712640
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 172887707
4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443470
2,3-dihydro-1-benzofuran-2-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996147
2,3-dihydro-1-benzofuran-2-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506868

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide (CID 172887594) is N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(C(=O)C2Cc3ccccc3O2)CCC1(F)F.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide?
The InChIKey is CSGFWXZIEZWAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-2-15(22)20-14-10-21(8-7-17(14,18)19)16(23)13-9-11-5-3-4-6-12(11)24-13/h2-6,13-14H,1,7-10H2,(H,20,22).
What are the key properties of N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide?
N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide has a molecular weight of 336.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4,4-difluoropiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 172887594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).