1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

C21H22F2N2O3 — CID 42829590

IUPAC1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1CN(C(=O)c2ccc(F)cc2)CC1c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O3/c1-28-10-9-24-20(26)19-13-25(21(27)14-5-7-16(22)8-6-14)12-18(19)15-3-2-4-17(23)11-15/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyNUQUSVLUXYIRDT-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.58
Rot. Bonds6

About 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 42829590) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID42829590
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1CN(C(=O)c2ccc(F)cc2)CC1c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O3/c1-28-10-9-24-20(26)19-13-25(21(27)14-5-7-16(22)8-6-14)12-18(19)15-3-2-4-17(23)11-15/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyNUQUSVLUXYIRDT-UHFFFAOYSA-N
XLogP2.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 93152479
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152605
1-(3-methoxybenzoyl)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826709
(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
(3R,4R)-1-(4-chlorobenzoyl)-N-(2-methoxyethyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148423
(3R,4R)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 93149659
(3S,4S)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149892
1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
CID 46064987
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
(3S,4S)-4-(3-fluorophenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 97479191
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93152561

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 42829590) is 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCNC(=O)C1CN(C(=O)c2ccc(F)cc2)CC1c1cccc(F)c1.
What is the InChIKey of 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is NUQUSVLUXYIRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-28-10-9-24-20(26)19-13-25(21(27)14-5-7-16(22)8-6-14)12-18(19)15-3-2-4-17(23)11-15/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,24,26).
What are the key properties of 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42829590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).