(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide

C27H26ClFN2O5 — CID 143154352

About (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143154352) has the molecular formula C27H26ClFN2O5 and a molecular weight of 512.97 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 143154352
• Molecular Formula: C27H26ClFN2O5
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: O=C(NCc1ccc(-c2ccc(F)cc2O)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
• InChI: InChI=1S/C27H26ClFN2O5/c28-19-4-1-3-18(13-19)22-5-2-12-31(22)27(36)25(34)24(33)26(35)30-15-16-6-8-17(9-7-16)21-11-10-20(29)14-23(21)32/h1,3-4,6-11,13-14,22,24-25,32-34H,2,5,12,15H2,(H,30,35)/t22?,24-,25-/m1/s1
• InChIKey: UCLCSPGJAWENNA-QJBRXVLMSA-N
• XLogP: 3.55
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide (CID 143154352) is (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCc1ccc(-c2ccc(F)cc2O)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.

What is the InChIKey of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is UCLCSPGJAWENNA-QJBRXVLMSA-N. The full InChI is InChI=1S/C27H26ClFN2O5/c28-19-4-1-3-18(13-19)22-5-2-12-31(22)27(36)25(34)24(33)26(35)30-15-16-6-8-17(9-7-16)21-11-10-20(29)14-23(21)32/h1,3-4,6-11,13-14,22,24-25,32-34H,2,5,12,15H2,(H,30,35)/t22?,24-,25-/m1/s1.

What are the key properties of (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 512.97 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(4-fluoro-2-hydroxyphenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143154352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).