(2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C23H21F2N3O2S — CID 50831593

IUPAC(2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F2N3O2S/c24-18-9-8-16(13-19(18)25)23(30)28-12-4-7-20(28)21(29)26-11-10-17-14-31-22(27-17)15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,20H,4,7,10-12H2,(H,26,29)/t20-/m1/s1
InChIKeyFSWYZXWEAINSJN-HXUWFJFHSA-N
MW441.50 g/mol
LogP4.05
Rot. Bonds6

About (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

(2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 50831593) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID50831593
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name(2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C23H21F2N3O2S/c24-18-9-8-16(13-19(18)25)23(30)28-12-4-7-20(28)21(29)26-11-10-17-14-31-22(27-17)15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,20H,4,7,10-12H2,(H,26,29)/t20-/m1/s1
InChIKeyFSWYZXWEAINSJN-HXUWFJFHSA-N
XLogP4.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 50831593) is (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FSWYZXWEAINSJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c24-18-9-8-16(13-19(18)25)23(30)28-12-4-7-20(28)21(29)26-11-10-17-14-31-22(27-17)15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,20H,4,7,10-12H2,(H,26,29)/t20-/m1/s1.
What are the key properties of (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
(2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50831593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).