N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide

C27H33FN4O3 — CID 42676390

IUPACN-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)C1CCC1
InChIInChI=1S/C27H33FN4O3/c1-19(2)32(26(34)20-6-5-7-20)18-25(33)29-21-10-12-22(13-11-21)30-14-16-31(17-15-30)27(35)23-8-3-4-9-24(23)28/h3-4,8-13,19-20H,5-7,14-18H2,1-2H3,(H,29,33)
InChIKeyLOELGDHWVTUDKY-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.76
Rot. Bonds7

About N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide

N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide (PubChem CID 42676390) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
PubChem CID42676390
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC NameN-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
SMILESCC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)C1CCC1
InChIInChI=1S/C27H33FN4O3/c1-19(2)32(26(34)20-6-5-7-20)18-25(33)29-21-10-12-22(13-11-21)30-14-16-31(17-15-30)27(35)23-8-3-4-9-24(23)28/h3-4,8-13,19-20H,5-7,14-18H2,1-2H3,(H,29,33)
InChIKeyLOELGDHWVTUDKY-UHFFFAOYSA-N
XLogP3.76
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 42676178
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676497
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]acetamide
CID 42676781
4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 83272882
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
2-chloro-N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676358
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 42676850
N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide
CID 42676405
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 42676849
2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676841
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3670644
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5185518

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
The IUPAC name of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide (CID 42676390) is N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide.
What is the SMILES notation for N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
The canonical SMILES for N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide is CC(C)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)C1CCC1.
What is the InChIKey of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
The InChIKey is LOELGDHWVTUDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-19(2)32(26(34)20-6-5-7-20)18-25(33)29-21-10-12-22(13-11-21)30-14-16-31(17-15-30)27(35)23-8-3-4-9-24(23)28/h3-4,8-13,19-20H,5-7,14-18H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide?
N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide is sourced from PubChem (CID 42676390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).