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

C27H36FN3O4 — CID 11496772

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(3-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCCC(C)C)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H36FN3O4/c1-18(2)9-12-35-23-14-21(13-22(28)16-23)15-24(30-19(3)32)26(33)25-27(34)31(11-10-29-25)17-20-7-5-4-6-8-20/h4-8,13-14,16,18,24-26,29,33H,9-12,15,17H2,1-3H3,(H,30,32)/t24-,25-,26-/m0/s1
InChIKeyJSIRRCRTIIVSIG-GSDHBNRESA-N
MW485.60 g/mol
LogP2.66
Rot. Bonds11

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(3-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 11496772) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(3-methylbutoxy)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-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID11496772
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(3-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCCC(C)C)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C27H36FN3O4/c1-18(2)9-12-35-23-14-21(13-22(28)16-23)15-24(30-19(3)32)26(33)25-27(34)31(11-10-29-25)17-20-7-5-4-6-8-20/h4-8,13-14,16,18,24-26,29,33H,9-12,15,17H2,1-3H3,(H,30,32)/t24-,25-,26-/m0/s1
InChIKeyJSIRRCRTIIVSIG-GSDHBNRESA-N
XLogP2.66
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methylbutoxy)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-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide (CID 11496772) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(3-methylbutoxy)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-methylbutoxy)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-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(OCCC(C)C)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-(3-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is JSIRRCRTIIVSIG-GSDHBNRESA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-18(2)9-12-35-23-14-21(13-22(28)16-23)15-24(30-19(3)32)26(33)25-27(34)31(11-10-29-25)17-20-7-5-4-6-8-20/h4-8,13-14,16,18,24-26,29,33H,9-12,15,17H2,1-3H3,(H,30,32)/t24-,25-,26-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(3-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(3-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 485.60 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylbutoxy)phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11496772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).