(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide

C24H29FN2O4 — CID 93150775

IUPAC(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C24H29FN2O4/c1-4-5-12-26-23(28)21-15-27(24(29)16-6-8-17(25)9-7-16)14-20(21)19-13-18(30-2)10-11-22(19)31-3/h6-11,13,20-21H,4-5,12,14-15H2,1-3H3,(H,26,28)/t20-,21-/m1/s1
InChIKeyQBISNWJPIOLBLC-NHCUHLMSSA-N
MW428.50 g/mol
LogP3.62
Rot. Bonds8

About (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide

(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93150775) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
PubChem CID93150775
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C24H29FN2O4/c1-4-5-12-26-23(28)21-15-27(24(29)16-6-8-17(25)9-7-16)14-20(21)19-13-18(30-2)10-11-22(19)31-3/h6-11,13,20-21H,4-5,12,14-15H2,1-3H3,(H,26,28)/t20-,21-/m1/s1
InChIKeyQBISNWJPIOLBLC-NHCUHLMSSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150796
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680840
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
(3S,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150521
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150566
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 93150688

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide (CID 93150775) is (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is QBISNWJPIOLBLC-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-4-5-12-26-23(28)21-15-27(24(29)16-6-8-17(25)9-7-16)14-20(21)19-13-18(30-2)10-11-22(19)31-3/h6-11,13,20-21H,4-5,12,14-15H2,1-3H3,(H,26,28)/t20-,21-/m1/s1.
What are the key properties of (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).