N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide

C21H29FN4O3 — CID 9020209

IUPACN-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
SMILESO=C(CN1CCN(C(=O)CNC(=O)C2CCCCC2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H29FN4O3/c22-17-7-4-8-18(13-17)24-19(27)15-25-9-11-26(12-10-25)20(28)14-23-21(29)16-5-2-1-3-6-16/h4,7-8,13,16H,1-3,5-6,9-12,14-15H2,(H,23,29)(H,24,27)
InChIKeyCRMAIZRZFRWZTC-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.60
Rot. Bonds6

About N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide

N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 9020209) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID9020209
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC NameN-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
SMILESO=C(CN1CCN(C(=O)CNC(=O)C2CCCCC2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C21H29FN4O3/c22-17-7-4-8-18(13-17)24-19(27)15-25-9-11-26(12-10-25)20(28)14-23-21(29)16-5-2-1-3-6-16/h4,7-8,13,16H,1-3,5-6,9-12,14-15H2,(H,23,29)(H,24,27)
InChIKeyCRMAIZRZFRWZTC-UHFFFAOYSA-N
XLogP1.60
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(cyclooctylamino)acetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 8558855
2-[4-(2-cyclopentylacetyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020123
N-[2-(3-fluoroanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 772128
N-[2-(3-fluoroanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 772134
N-(3-fluorophenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8558075
1-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134379
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
N-(3-fluorophenyl)-2-[4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 9225293
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 9020255

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide (CID 9020209) is N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide is O=C(CN1CCN(C(=O)CNC(=O)C2CCCCC2)CC1)Nc1cccc(F)c1.
What is the InChIKey of N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is CRMAIZRZFRWZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c22-17-7-4-8-18(13-17)24-19(27)15-25-9-11-26(12-10-25)20(28)14-23-21(29)16-5-2-1-3-6-16/h4,7-8,13,16H,1-3,5-6,9-12,14-15H2,(H,23,29)(H,24,27).
What are the key properties of N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 9020209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).