4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide

C20H20BrFN2O3 — CID 97332513

IUPAC4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1C[C@H](O)C[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O3/c21-15-5-1-14(2-6-15)20(27)23-10-9-19(26)24-12-17(25)11-18(24)13-3-7-16(22)8-4-13/h1-8,17-18,25H,9-12H2,(H,23,27)/t17-,18+/m1/s1
InChIKeyIFELIHZWOYFFOQ-MSOLQXFVSA-N
MW435.29 g/mol
LogP3.04
Rot. Bonds5

About 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide

4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 97332513) has the molecular formula C20H20BrFN2O3 and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide
PubChem CID97332513
Molecular FormulaC20H20BrFN2O3
Molecular Weight435.29 g/mol
Exact Mass434.06
IUPAC Name4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1C[C@H](O)C[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrFN2O3/c21-15-5-1-14(2-6-15)20(27)23-10-9-19(26)24-12-17(25)11-18(24)13-3-7-16(22)8-4-13/h1-8,17-18,25H,9-12H2,(H,23,27)/t17-,18+/m1/s1
InChIKeyIFELIHZWOYFFOQ-MSOLQXFVSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide with MolForge

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Related Compounds

3-(4-fluorophenoxy)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129352230
3-(2-fluorophenoxy)-1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990138
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
CID 26687697
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129352053
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 129491830
4-fluoro-N-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]benzamide
CID 94460063
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 119579891
N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 129345727

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide (CID 97332513) is 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide is O=C(NCCC(=O)N1C[C@H](O)C[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is IFELIHZWOYFFOQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20BrFN2O3/c21-15-5-1-14(2-6-15)20(27)23-10-9-19(26)24-12-17(25)11-18(24)13-3-7-16(22)8-4-13/h1-8,17-18,25H,9-12H2,(H,23,27)/t17-,18+/m1/s1.
What are the key properties of 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 435.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 97332513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).