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

C20H20BrFN2O3 — CID 97332512

IUPAC4-bromo-N-[3-[(2R,4S)-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+/m0/s1
InChIKeyIFELIHZWOYFFOQ-ZWKOTPCHSA-N
MW435.29 g/mol
LogP3.04
Rot. Bonds5

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

4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 97332512) has the molecular formula C20H20BrFN2O3 and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide
PubChem CID97332512
Molecular FormulaC20H20BrFN2O3
Molecular Weight435.29 g/mol
Exact Mass434.06
IUPAC Name4-bromo-N-[3-[(2R,4S)-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+/m0/s1
InChIKeyIFELIHZWOYFFOQ-ZWKOTPCHSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide (CID 97332512) is 4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(2R,4S)-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-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is IFELIHZWOYFFOQ-ZWKOTPCHSA-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+/m0/s1.
What are the key properties of 4-bromo-N-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(2R,4S)-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-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 97332512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).