N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide

C27H29FN4O4 — CID 42676405

IUPACN-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)c1ccco1
InChIInChI=1S/C27H29FN4O4/c1-2-13-32(27(35)24-8-5-18-36-24)19-25(33)29-20-9-11-21(12-10-20)30-14-16-31(17-15-30)26(34)22-6-3-4-7-23(22)28/h3-12,18H,2,13-17,19H2,1H3,(H,29,33)
InChIKeyAIFMXBMRIUURLO-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.87
Rot. Bonds8

About N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide

N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide (PubChem CID 42676405) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide
PubChem CID42676405
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)c1ccco1
InChIInChI=1S/C27H29FN4O4/c1-2-13-32(27(35)24-8-5-18-36-24)19-25(33)29-20-9-11-21(12-10-20)30-14-16-31(17-15-30)26(34)22-6-3-4-7-23(22)28/h3-12,18H,2,13-17,19H2,1H3,(H,29,33)
InChIKeyAIFMXBMRIUURLO-UHFFFAOYSA-N
XLogP3.87
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylbenzamide
CID 42676514
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-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]acetamide
CID 42676781
2-[acetyl(propyl)amino]-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676505
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 42676390
2-fluoro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 42676227
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-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 42676850
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3933864
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide?
The IUPAC name of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide (CID 42676405) is N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide is CCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)c1ccco1.
What is the InChIKey of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide?
The InChIKey is AIFMXBMRIUURLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-2-13-32(27(35)24-8-5-18-36-24)19-25(33)29-20-9-11-21(12-10-20)30-14-16-31(17-15-30)26(34)22-6-3-4-7-23(22)28/h3-12,18H,2,13-17,19H2,1H3,(H,29,33).
What are the key properties of N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide?
N-[2-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propylfuran-2-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-propylfuran-2-carboxamide is sourced from PubChem (CID 42676405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).