(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione

C26H27ClFNO4 — CID 123582749

IUPAC(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione
SMILESCC(C)(C#Cc1ccc(F)cc1)CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C26H27ClFNO4/c1-26(2,13-12-17-8-10-20(28)11-9-17)16-22(30)23(31)24(32)25(33)29-14-4-7-21(29)18-5-3-6-19(27)15-18/h3,5-6,8-11,15,21,23-24,31-32H,4,7,14,16H2,1-2H3/t21?,23-,24+/m0/s1
InChIKeyBSGODMIOUWXLCS-RPFBHVFUSA-N
MW471.96 g/mol
LogP3.90
Rot. Bonds6

About (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione

(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione (PubChem CID 123582749) has the molecular formula C26H27ClFNO4 and a molecular weight of 471.96 g/mol. Its IUPAC name is (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione
PubChem CID123582749
Molecular FormulaC26H27ClFNO4
Molecular Weight471.96 g/mol
Exact Mass471.16
IUPAC Name(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione
SMILESCC(C)(C#Cc1ccc(F)cc1)CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C26H27ClFNO4/c1-26(2,13-12-17-8-10-20(28)11-9-17)16-22(30)23(31)24(32)25(33)29-14-4-7-21(29)18-5-3-6-19(27)15-18/h3,5-6,8-11,15,21,23-24,31-32H,4,7,14,16H2,1-2H3/t21?,23-,24+/m0/s1
InChIKeyBSGODMIOUWXLCS-RPFBHVFUSA-N
XLogP3.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione?
The IUPAC name of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione (CID 123582749) is (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione.
What is the SMILES notation for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione?
The canonical SMILES for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione is CC(C)(C#Cc1ccc(F)cc1)CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione?
The InChIKey is BSGODMIOUWXLCS-RPFBHVFUSA-N. The full InChI is InChI=1S/C26H27ClFNO4/c1-26(2,13-12-17-8-10-20(28)11-9-17)16-22(30)23(31)24(32)25(33)29-14-4-7-21(29)18-5-3-6-19(27)15-18/h3,5-6,8-11,15,21,23-24,31-32H,4,7,14,16H2,1-2H3/t21?,23-,24+/m0/s1.
What are the key properties of (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione?
(2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione has a molecular weight of 471.96 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-8-(4-fluorophenyl)-2,3-dihydroxy-6,6-dimethyloct-7-yne-1,4-dione is sourced from PubChem (CID 123582749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).