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

C29H31F2N3O4 — CID 11511989

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccc(F)cc2)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C29H31F2N3O4/c1-19(35)33-26(28(36)27-29(37)34(12-11-32-27)17-20-5-3-2-4-6-20)15-22-13-24(31)16-25(14-22)38-18-21-7-9-23(30)10-8-21/h2-10,13-14,16,26-28,32,36H,11-12,15,17-18H2,1H3,(H,33,35)/t26-,27-,28-/m0/s1
InChIKeyIYWVLDHQPLAECH-KCHLEUMXSA-N
MW523.58 g/mol
LogP2.95
Rot. Bonds10

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 11511989) has the molecular formula C29H31F2N3O4 and a molecular weight of 523.58 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID11511989
Molecular FormulaC29H31F2N3O4
Molecular Weight523.58 g/mol
Exact Mass523.23
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccc(F)cc2)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C29H31F2N3O4/c1-19(35)33-26(28(36)27-29(37)34(12-11-32-27)17-20-5-3-2-4-6-20)15-22-13-24(31)16-25(14-22)38-18-21-7-9-23(30)10-8-21/h2-10,13-14,16,26-28,32,36H,11-12,15,17-18H2,1H3,(H,33,35)/t26-,27-,28-/m0/s1
InChIKeyIYWVLDHQPLAECH-KCHLEUMXSA-N
XLogP2.95
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)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-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (CID 11511989) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccc(F)cc2)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-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is IYWVLDHQPLAECH-KCHLEUMXSA-N. The full InChI is InChI=1S/C29H31F2N3O4/c1-19(35)33-26(28(36)27-29(37)34(12-11-32-27)17-20-5-3-2-4-6-20)15-22-13-24(31)16-25(14-22)38-18-21-7-9-23(30)10-8-21/h2-10,13-14,16,26-28,32,36H,11-12,15,17-18H2,1H3,(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-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 523.58 g/mol, XLogP of 2.95, 10 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-[(4-fluorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11511989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).