N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide

C22H23FN2O3 — CID 167906502

IUPACN-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3ccccc3F)C2(C)C)c1
InChIInChI=1S/C22H23FN2O3/c1-4-20(27)24-14-9-10-19(26)16(13-14)21(28)25-12-11-17(22(25,2)3)15-7-5-6-8-18(15)23/h4-10,13,17,26H,1,11-12H2,2-3H3,(H,24,27)
InChIKeyPXHSTZLQMFVZHH-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.06
Rot. Bonds4

About N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide

N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide (PubChem CID 167906502) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
PubChem CID167906502
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC NameN-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3ccccc3F)C2(C)C)c1
InChIInChI=1S/C22H23FN2O3/c1-4-20(27)24-14-9-10-19(26)16(13-14)21(28)25-12-11-17(22(25,2)3)15-7-5-6-8-18(15)23/h4-10,13,17,26H,1,11-12H2,2-3H3,(H,24,27)
InChIKeyPXHSTZLQMFVZHH-UHFFFAOYSA-N
XLogP4.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166408692
N-[3-(2-ethylmorpholine-4-carbonyl)-4-hydroxyphenyl]prop-2-enamide
CID 166408627
N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408632
N-[4-hydroxy-3-(2-propylpiperidine-1-carbonyl)phenyl]prop-2-enamide
CID 166408693
N-[4-hydroxy-3-(1-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)phenyl]prop-2-enamide
CID 166412636
N-[3-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
CID 166412526
N-cyclopentyl-N-ethyl-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 167861171
N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166412625
2-[(3R)-3-(2-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]ethanol
CID 164639543
N-[4-hydroxy-3-[3-(5-methylfuran-2-yl)thiomorpholine-4-carbonyl]phenyl]prop-2-enamide
CID 167808884
N-[4-hydroxy-3-(1-oxo-2,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166415889
2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide
CID 166412623

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide (CID 167906502) is N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3ccccc3F)C2(C)C)c1.
What is the InChIKey of N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
The InChIKey is PXHSTZLQMFVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-4-20(27)24-14-9-10-19(26)16(13-14)21(28)25-12-11-17(22(25,2)3)15-7-5-6-8-18(15)23/h4-10,13,17,26H,1,11-12H2,2-3H3,(H,24,27).
What are the key properties of N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide has a molecular weight of 382.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide is sourced from PubChem (CID 167906502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).