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

C21H21BrFN3O3 — CID 46171537

IUPAC(2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C21H21BrFN3O3/c22-16-4-1-3-15(13-16)21(29)26-12-2-5-18(26)20(28)25-11-10-24-19(27)14-6-8-17(23)9-7-14/h1,3-4,6-9,13,18H,2,5,10-12H2,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyIDTYUPBVZHOTFD-GOSISDBHSA-N
MW462.32 g/mol
LogP2.74
Rot. Bonds6

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

(2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 46171537) has the molecular formula C21H21BrFN3O3 and a molecular weight of 462.32 g/mol. Its IUPAC name is (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
PubChem CID46171537
Molecular FormulaC21H21BrFN3O3
Molecular Weight462.32 g/mol
Exact Mass461.08
IUPAC Name(2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C21H21BrFN3O3/c22-16-4-1-3-15(13-16)21(29)26-12-2-5-18(26)20(28)25-11-10-24-19(27)14-6-8-17(23)9-7-14/h1,3-4,6-9,13,18H,2,5,10-12H2,(H,24,27)(H,25,28)/t18-/m1/s1
InChIKeyIDTYUPBVZHOTFD-GOSISDBHSA-N
XLogP2.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide (CID 46171537) is (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is O=C(NCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(Br)c1)c1ccc(F)cc1.
What is the InChIKey of (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IDTYUPBVZHOTFD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21BrFN3O3/c22-16-4-1-3-15(13-16)21(29)26-12-2-5-18(26)20(28)25-11-10-24-19(27)14-6-8-17(23)9-7-14/h1,3-4,6-9,13,18H,2,5,10-12H2,(H,24,27)(H,25,28)/t18-/m1/s1.
What are the key properties of (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide?
(2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 462.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-bromobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46171537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).