N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide

C30H33FN4O3 — CID 166635524

IUPACN-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)[C@@H]4C[C@@H]4F)CC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C30H33FN4O3/c31-28-19-27(28)30(37)35-14-12-34(13-15-35)16-17-38-26-10-7-23(8-11-26)24-6-9-25(32-21-24)18-29(36)33-20-22-4-2-1-3-5-22/h1-11,21,27-28H,12-20H2,(H,33,36)/t27-,28+/m1/s1
InChIKeyWOMJJNQNSSKWHQ-IZLXSDGUSA-N
MW516.62 g/mol
LogP3.49
Rot. Bonds10

About N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide

N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 166635524) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
PubChem CID166635524
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC NameN-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)[C@@H]4C[C@@H]4F)CC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C30H33FN4O3/c31-28-19-27(28)30(37)35-14-12-34(13-15-35)16-17-38-26-10-7-23(8-11-26)24-6-9-25(32-21-24)18-29(36)33-20-22-4-2-1-3-5-22/h1-11,21,27-28H,12-20H2,(H,33,36)/t27-,28+/m1/s1
InChIKeyWOMJJNQNSSKWHQ-IZLXSDGUSA-N
XLogP3.49
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (CID 166635524) is N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is O=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)[C@@H]4C[C@@H]4F)CC3)cc2)cn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The InChIKey is WOMJJNQNSSKWHQ-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H33FN4O3/c31-28-19-27(28)30(37)35-14-12-34(13-15-35)16-17-38-26-10-7-23(8-11-26)24-6-9-25(32-21-24)18-29(36)33-20-22-4-2-1-3-5-22/h1-11,21,27-28H,12-20H2,(H,33,36)/t27-,28+/m1/s1.
What are the key properties of N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 516.62 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166635524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).