(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide

C22H24FN3O4 — CID 46171541

IUPAC(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCCNC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H24FN3O4/c1-30-18-5-2-4-16(14-18)22(29)26-13-3-6-19(26)21(28)25-12-11-24-20(27)15-7-9-17(23)10-8-15/h2,4-5,7-10,14,19H,3,6,11-13H2,1H3,(H,24,27)(H,25,28)/t19-/m1/s1
InChIKeyJPKVXQUOGFJOBB-LJQANCHMSA-N
MW413.45 g/mol
LogP1.99
Rot. Bonds7

About (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide

(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 46171541) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
PubChem CID46171541
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCCNC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H24FN3O4/c1-30-18-5-2-4-16(14-18)22(29)26-13-3-6-19(26)21(28)25-12-11-24-20(27)15-7-9-17(23)10-8-15/h2,4-5,7-10,14,19H,3,6,11-13H2,1H3,(H,24,27)(H,25,28)/t19-/m1/s1
InChIKeyJPKVXQUOGFJOBB-LJQANCHMSA-N
XLogP1.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide (CID 46171541) is (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCCNC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is JPKVXQUOGFJOBB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-30-18-5-2-4-16(14-18)22(29)26-13-3-6-19(26)21(28)25-12-11-24-20(27)15-7-9-17(23)10-8-15/h2,4-5,7-10,14,19H,3,6,11-13H2,1H3,(H,24,27)(H,25,28)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide?
(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46171541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).