N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide

C24H36FN5O3 — CID 55910125

IUPACN-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H36FN5O3/c1-3-18(4-2)23(32)29-11-9-21(10-12-29)27-24(33)30-15-13-28(14-16-30)17-22(31)26-20-7-5-19(25)6-8-20/h5-8,18,21H,3-4,9-17H2,1-2H3,(H,26,31)(H,27,33)
InChIKeySYALVTIWUHHFCW-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.52
Rot. Bonds7

About N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide

N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 55910125) has the molecular formula C24H36FN5O3 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
PubChem CID55910125
Molecular FormulaC24H36FN5O3
Molecular Weight461.58 g/mol
Exact Mass461.28
IUPAC NameN-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H36FN5O3/c1-3-18(4-2)23(32)29-11-9-21(10-12-29)27-24(33)30-15-13-28(14-16-30)17-22(31)26-20-7-5-19(25)6-8-20/h5-8,18,21H,3-4,9-17H2,1-2H3,(H,26,31)(H,27,33)
InChIKeySYALVTIWUHHFCW-UHFFFAOYSA-N
XLogP2.52
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 124507283
4-[[2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 34795547
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
CID 120502556
(2S)-N-cyclohexyl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51626907
N-[1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-4-yl]cyclobutanecarboxamide
CID 165434114
N-(4-fluorophenyl)-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
CID 17446865
N-(4-fluorophenyl)-2-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]acetamide
CID 9021895
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide
CID 110811406
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8719210
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide (CID 55910125) is N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide is CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is SYALVTIWUHHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O3/c1-3-18(4-2)23(32)29-11-9-21(10-12-29)27-24(33)30-15-13-28(14-16-30)17-22(31)26-20-7-5-19(25)6-8-20/h5-8,18,21H,3-4,9-17H2,1-2H3,(H,26,31)(H,27,33).
What are the key properties of N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 55910125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).