5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C27H31FN4O4 — CID 45250873

IUPAC5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC(NC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O)c1ccco1
InChIInChI=1S/C27H31FN4O4/c1-18(2)32-16-22(26(34)29-19(3)24-8-5-13-36-24)25(33)23(17-32)27(35)31-11-9-30(10-12-31)15-20-6-4-7-21(28)14-20/h4-8,13-14,16-19H,9-12,15H2,1-3H3,(H,29,34)
InChIKeyXEGSJRCBMYIKGF-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.61
Rot. Bonds7

About 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide

5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 45250873) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID45250873
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC(NC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O)c1ccco1
InChIInChI=1S/C27H31FN4O4/c1-18(2)32-16-22(26(34)29-19(3)24-8-5-13-36-24)25(33)23(17-32)27(35)31-11-9-30(10-12-31)15-20-6-4-7-21(28)14-20/h4-8,13-14,16-19H,9-12,15H2,1-3H3,(H,29,34)
InChIKeyXEGSJRCBMYIKGF-UHFFFAOYSA-N
XLogP3.61
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(furan-2-yl)ethyl]-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 45227098
1-cyclohexyl-5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-methyl-4-oxopyridine-3-carboxamide
CID 26356143
N-[(3-fluorophenyl)methyl]-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]benzamide
CID 46055934
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8597892
N-[1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45198895
1-(cyclohexylmethyl)-N-cyclopropyl-5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
CID 26319537
N-(cyclohexylmethyl)-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 42345402
N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 29253833
5-(azepane-1-carbonyl)-1-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-4-oxopyridine-3-carboxamide
CID 26344354
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232
3-N-[(1S)-1-(furan-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 26324517
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 45250873) is 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is CC(NC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O)c1ccco1.
What is the InChIKey of 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is XEGSJRCBMYIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-18(2)32-16-22(26(34)29-19(3)24-8-5-13-36-24)25(33)23(17-32)27(35)31-11-9-30(10-12-31)15-20-6-4-7-21(28)14-20/h4-8,13-14,16-19H,9-12,15H2,1-3H3,(H,29,34).
What are the key properties of 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(furan-2-yl)ethyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 45250873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).