1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C20H25FN2O2 — CID 113182311

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC(=O)N(CCC2=CCCCC2)C1
InChIInChI=1S/C20H25FN2O2/c21-18-8-6-16(7-9-18)13-22-20(25)17-12-19(24)23(14-17)11-10-15-4-2-1-3-5-15/h4,6-9,17H,1-3,5,10-14H2,(H,22,25)
InChIKeyTWMLDYFUUQEGHY-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113182311) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113182311
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC(=O)N(CCC2=CCCCC2)C1
InChIInChI=1S/C20H25FN2O2/c21-18-8-6-16(7-9-18)13-22-20(25)17-12-19(24)23(14-17)11-10-15-4-2-1-3-5-15/h4,6-9,17H,1-3,5,10-14H2,(H,22,25)
InChIKeyTWMLDYFUUQEGHY-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182315
N,1-bis[2-(cyclohexen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182291
1-[2-(cyclohexen-1-yl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182336
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9374070
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374483
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 91637034
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 99987745
1-[2-(2-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184212
1-[2-(cyclohexen-1-yl)ethyl]-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182449
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113182280
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 113182353
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 113182447

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 113182311) is 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc(F)cc1)C1CC(=O)N(CCC2=CCCCC2)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is TWMLDYFUUQEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c21-18-8-6-16(7-9-18)13-22-20(25)17-12-19(24)23(14-17)11-10-15-4-2-1-3-5-15/h4,6-9,17H,1-3,5,10-14H2,(H,22,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 344.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113182311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).