N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide

C24H23BrF3N3O3 — CID 66724229

IUPACN-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
SMILESCC(=O)NCCc1c(F)cccc1-c1noc([C@@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C24H23BrF3N3O3/c1-13(32)30-9-7-15-16(3-2-4-18(15)26)22-21(25)23(34-31-22)17-12-29-10-8-24(17,33)14-5-6-19(27)20(28)11-14/h2-6,11,17,29,33H,7-10,12H2,1H3,(H,30,32)/t17-,24-/m0/s1
InChIKeyVDUFMSOCRJQKCV-XDHUDOTRSA-N
MW538.36 g/mol
LogP4.16
Rot. Bonds6

About N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide

N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide (PubChem CID 66724229) has the molecular formula C24H23BrF3N3O3 and a molecular weight of 538.36 g/mol. Its IUPAC name is N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
PubChem CID66724229
Molecular FormulaC24H23BrF3N3O3
Molecular Weight538.36 g/mol
Exact Mass537.09
IUPAC NameN-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
SMILESCC(=O)NCCc1c(F)cccc1-c1noc([C@@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C24H23BrF3N3O3/c1-13(32)30-9-7-15-16(3-2-4-18(15)26)22-21(25)23(34-31-22)17-12-29-10-8-24(17,33)14-5-6-19(27)20(28)11-14/h2-6,11,17,29,33H,7-10,12H2,1H3,(H,30,32)/t17-,24-/m0/s1
InChIKeyVDUFMSOCRJQKCV-XDHUDOTRSA-N
XLogP4.16
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.36
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide (CID 66724229) is N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide is CC(=O)NCCc1c(F)cccc1-c1noc([C@@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br.
What is the InChIKey of N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide?
The InChIKey is VDUFMSOCRJQKCV-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H23BrF3N3O3/c1-13(32)30-9-7-15-16(3-2-4-18(15)26)22-21(25)23(34-31-22)17-12-29-10-8-24(17,33)14-5-6-19(27)20(28)11-14/h2-6,11,17,29,33H,7-10,12H2,1H3,(H,30,32)/t17-,24-/m0/s1.
What are the key properties of N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide?
N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide has a molecular weight of 538.36 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide is sourced from PubChem (CID 66724229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).