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

C29H33FN4O4 — CID 11720553

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCCc2ccncc2)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C29H33FN4O4/c1-20(35)33-26(28(36)27-29(37)34(13-12-32-27)19-22-5-3-2-4-6-22)17-23-15-24(30)18-25(16-23)38-14-9-21-7-10-31-11-8-21/h2-8,10-11,15-16,18,26-28,32,36H,9,12-14,17,19H2,1H3,(H,33,35)/t26-,27-,28-/m0/s1
InChIKeyCBDLJOCGBBKJNK-KCHLEUMXSA-N
MW520.61 g/mol
LogP2.25
Rot. Bonds11

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 11720553) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID11720553
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCCc2ccncc2)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C29H33FN4O4/c1-20(35)33-26(28(36)27-29(37)34(13-12-32-27)19-22-5-3-2-4-6-22)17-23-15-24(30)18-25(16-23)38-14-9-21-7-10-31-11-8-21/h2-8,10-11,15-16,18,26-28,32,36H,9,12-14,17,19H2,1H3,(H,33,35)/t26-,27-,28-/m0/s1
InChIKeyCBDLJOCGBBKJNK-KCHLEUMXSA-N
XLogP2.25
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.25
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-(2-pyridin-4-ylethoxy)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-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide (CID 11720553) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)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-(2-pyridin-4-ylethoxy)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-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(OCCc2ccncc2)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is CBDLJOCGBBKJNK-KCHLEUMXSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-20(35)33-26(28(36)27-29(37)34(13-12-32-27)19-22-5-3-2-4-6-22)17-23-15-24(30)18-25(16-23)38-14-9-21-7-10-31-11-8-21/h2-8,10-11,15-16,18,26-28,32,36H,9,12-14,17,19H2,1H3,(H,33,35)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 520.61 g/mol, XLogP of 2.25, 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-(2-pyridin-4-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11720553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).