(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide

C21H23FN2O — CID 46649542

IUPAC(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H23FN2O/c22-19-10-6-7-17(15-19)11-12-21(25)23-16-20(24-13-4-5-14-24)18-8-2-1-3-9-18/h1-3,6-12,15,20H,4-5,13-14,16H2,(H,23,25)/b12-11+
InChIKeyBYEQAUXVERKPEP-VAWYXSNFSA-N
MW338.43 g/mol
LogP3.79
Rot. Bonds6

About (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide (PubChem CID 46649542) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
PubChem CID46649542
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H23FN2O/c22-19-10-6-7-17(15-19)11-12-21(25)23-16-20(24-13-4-5-14-24)18-8-2-1-3-9-18/h1-3,6-12,15,20H,4-5,13-14,16H2,(H,23,25)/b12-11+
InChIKeyBYEQAUXVERKPEP-VAWYXSNFSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 55462346
2-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179557
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 78778186
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46493607
2,2-difluoro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 103514779
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-phenylprop-2-enamide
CID 75281369
(E)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7972754
(E)-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55674646
2,6-difluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51931088
2-chloro-4-fluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 26007854
(E)-3-(3-fluorophenyl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9148657

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide (CID 46649542) is (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The InChIKey is BYEQAUXVERKPEP-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-19-10-6-7-17(15-19)11-12-21(25)23-16-20(24-13-4-5-14-24)18-8-2-1-3-9-18/h1-3,6-12,15,20H,4-5,13-14,16H2,(H,23,25)/b12-11+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide has a molecular weight of 338.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 46649542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).