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

C30H32F2N4O3 — CID 166635812

IUPACN-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CC4(F)F)CC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C30H32F2N4O3/c31-30(32)19-27(30)29(38)36-14-12-35(13-15-36)16-17-39-26-10-7-23(8-11-26)24-6-9-25(33-21-24)18-28(37)34-20-22-4-2-1-3-5-22/h1-11,21,27H,12-20H2,(H,34,37)
InChIKeyVMWTVPCYXMTEIA-UHFFFAOYSA-N
MW534.61 g/mol
LogP3.79
Rot. Bonds10

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

N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 166635812) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
PubChem CID166635812
Molecular FormulaC30H32F2N4O3
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC NameN-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CC4(F)F)CC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C30H32F2N4O3/c31-30(32)19-27(30)29(38)36-14-12-35(13-15-36)16-17-39-26-10-7-23(8-11-26)24-6-9-25(33-21-24)18-28(37)34-20-22-4-2-1-3-5-22/h1-11,21,27H,12-20H2,(H,34,37)
InChIKeyVMWTVPCYXMTEIA-UHFFFAOYSA-N
XLogP3.79
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.79
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-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (CID 166635812) is N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is O=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CC4(F)F)CC3)cc2)cn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The InChIKey is VMWTVPCYXMTEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c31-30(32)19-27(30)29(38)36-14-12-35(13-15-36)16-17-39-26-10-7-23(8-11-26)24-6-9-25(33-21-24)18-28(37)34-20-22-4-2-1-3-5-22/h1-11,21,27H,12-20H2,(H,34,37).
What are the key properties of N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
N-benzyl-2-[5-[4-[2-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 534.61 g/mol, XLogP of 3.79, 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-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166635812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).