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

C30H35FN4O4 — CID 11706471

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCCc1cnccc1COc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C30H35FN4O4/c1-3-23-17-32-10-9-24(23)19-39-26-14-22(13-25(31)16-26)15-27(34-20(2)36)29(37)28-30(38)35(12-11-33-28)18-21-7-5-4-6-8-21/h4-10,13-14,16-17,27-29,33,37H,3,11-12,15,18-19H2,1-2H3,(H,34,36)/t27-,28-,29-/m0/s1
InChIKeyMXORMNZMGNWZFS-AWCRTANDSA-N
MW534.63 g/mol
LogP2.77
Rot. Bonds11

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 11706471) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID11706471
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCCc1cnccc1COc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C30H35FN4O4/c1-3-23-17-32-10-9-24(23)19-39-26-14-22(13-25(31)16-26)15-27(34-20(2)36)29(37)28-30(38)35(12-11-33-28)18-21-7-5-4-6-8-21/h4-10,13-14,16-17,27-29,33,37H,3,11-12,15,18-19H2,1-2H3,(H,34,36)/t27-,28-,29-/m0/s1
InChIKeyMXORMNZMGNWZFS-AWCRTANDSA-N
XLogP2.77
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 52.77
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-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide (CID 11706471) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide is CCc1cnccc1COc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is MXORMNZMGNWZFS-AWCRTANDSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-3-23-17-32-10-9-24(23)19-39-26-14-22(13-25(31)16-26)15-27(34-20(2)36)29(37)28-30(38)35(12-11-33-28)18-21-7-5-4-6-8-21/h4-10,13-14,16-17,27-29,33,37H,3,11-12,15,18-19H2,1-2H3,(H,34,36)/t27-,28-,29-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 534.63 g/mol, XLogP of 2.77, 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-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11706471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).