N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide

C30H34FN3O5 — CID 11497478

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCOc1cccc(COc2cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)c1
InChIInChI=1S/C30H34FN3O5/c1-20(35)33-27(29(36)28-30(37)34(12-11-32-28)18-21-7-4-3-5-8-21)16-23-13-24(31)17-26(15-23)39-19-22-9-6-10-25(14-22)38-2/h3-10,13-15,17,27-29,32,36H,11-12,16,18-19H2,1-2H3,(H,33,35)/t27-,28-,29-/m0/s1
InChIKeyJVLDGJCVGFGINH-AWCRTANDSA-N
MW535.62 g/mol
LogP2.82
Rot. Bonds11

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 11497478) has the molecular formula C30H34FN3O5 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID11497478
Molecular FormulaC30H34FN3O5
Molecular Weight535.62 g/mol
Exact Mass535.25
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCOc1cccc(COc2cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)c1
InChIInChI=1S/C30H34FN3O5/c1-20(35)33-27(29(36)28-30(37)34(12-11-32-28)18-21-7-4-3-5-8-21)16-23-13-24(31)17-26(15-23)39-19-22-9-6-10-25(14-22)38-2/h3-10,13-15,17,27-29,32,36H,11-12,16,18-19H2,1-2H3,(H,33,35)/t27-,28-,29-/m0/s1
InChIKeyJVLDGJCVGFGINH-AWCRTANDSA-N
XLogP2.82
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (CID 11497478) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is COc1cccc(COc2cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)c1.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is JVLDGJCVGFGINH-AWCRTANDSA-N. The full InChI is InChI=1S/C30H34FN3O5/c1-20(35)33-27(29(36)28-30(37)34(12-11-32-28)18-21-7-4-3-5-8-21)16-23-13-24(31)17-26(15-23)39-19-22-9-6-10-25(14-22)38-2/h3-10,13-15,17,27-29,32,36H,11-12,16,18-19H2,1-2H3,(H,33,35)/t27-,28-,29-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 535.62 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11497478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).