N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide

C29H31F2N3O3 — CID 70327938

IUPACN-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccc(F)cc2)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C29H31F2N3O3/c1-20(35)33-26(17-28-29(36)34(12-11-32-28)18-21-5-3-2-4-6-21)14-23-13-25(31)16-27(15-23)37-19-22-7-9-24(30)10-8-22/h2-10,13,15-16,26,28,32H,11-12,14,17-19H2,1H3,(H,33,35)/t26-,28-/m0/s1
InChIKeyOWCLLYWPTFZSOX-XCZPVHLTSA-N
MW507.58 g/mol
LogP3.98
Rot. Bonds10

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

N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide (PubChem CID 70327938) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide
PubChem CID70327938
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC NameN-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccc(F)cc2)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C29H31F2N3O3/c1-20(35)33-26(17-28-29(36)34(12-11-32-28)18-21-5-3-2-4-6-21)14-23-13-25(31)16-27(15-23)37-19-22-7-9-24(30)10-8-22/h2-10,13,15-16,26,28,32H,11-12,14,17-19H2,1H3,(H,33,35)/t26-,28-/m0/s1
InChIKeyOWCLLYWPTFZSOX-XCZPVHLTSA-N
XLogP3.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide
CID 70327943
(3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one
CID 70327950
N-[(2S)-1-[3-(aminomethyl)phenyl]-3-[(2S)-4-benzyl-3-oxopiperazin-2-yl]propan-2-yl]acetamide
CID 143178302
N-[(1R,2S)-1-[(3S)-1-benzyl-2-oxopiperidin-3-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 58096255
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11620694
(3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one
CID 70821347
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11533720
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 70328248
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 159080345
2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 110283976
(3S)-1-benzyl-3-ethylpiperazin-2-one
CID 45095306
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 123923470

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide (CID 70327938) is N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccc(F)cc2)c1)C[C@@H]1NCCN(Cc2ccccc2)C1=O.
What is the InChIKey of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide?
The InChIKey is OWCLLYWPTFZSOX-XCZPVHLTSA-N. The full InChI is InChI=1S/C29H31F2N3O3/c1-20(35)33-26(17-28-29(36)34(12-11-32-28)18-21-5-3-2-4-6-21)14-23-13-25(31)16-27(15-23)37-19-22-7-9-24(30)10-8-22/h2-10,13,15-16,26,28,32H,11-12,14,17-19H2,1H3,(H,33,35)/t26-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide?
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide has a molecular weight of 507.58 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 70327938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).