(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide

C23H26FN3O4 — CID 46105634

IUPAC(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FN3O4/c1-31-19-10-4-16(5-11-19)15-21(28)27-14-2-3-20(27)23(30)26-13-12-25-22(29)17-6-8-18(24)9-7-17/h4-11,20H,2-3,12-15H2,1H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyPRCOEFPDHVUFTG-HXUWFJFHSA-N
MW427.48 g/mol
LogP1.91
Rot. Bonds8

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

(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 46105634) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID46105634
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H26FN3O4/c1-31-19-10-4-16(5-11-19)15-21(28)27-14-2-3-20(27)23(30)26-13-12-25-22(29)17-6-8-18(24)9-7-17/h4-11,20H,2-3,12-15H2,1H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyPRCOEFPDHVUFTG-HXUWFJFHSA-N
XLogP1.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide (CID 46105634) is (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide is COc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCNC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is PRCOEFPDHVUFTG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-31-19-10-4-16(5-11-19)15-21(28)27-14-2-3-20(27)23(30)26-13-12-25-22(29)17-6-8-18(24)9-7-17/h4-11,20H,2-3,12-15H2,1H3,(H,25,29)(H,26,30)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 1.91, 8 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-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46105634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).