4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide

C26H28FN5O3 — CID 46084610

IUPAC4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)nc1
InChIInChI=1S/C26H28FN5O3/c1-2-35-23-9-4-3-8-22(23)25(33)30-21-10-11-24(28-18-21)31-12-14-32(15-13-31)26(34)29-17-19-6-5-7-20(27)16-19/h3-11,16,18H,2,12-15,17H2,1H3,(H,29,34)(H,30,33)
InChIKeyMDROMKQKAHRAIB-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.90
Rot. Bonds7

About 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide

4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 46084610) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID46084610
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)nc1
InChIInChI=1S/C26H28FN5O3/c1-2-35-23-9-4-3-8-22(23)25(33)30-21-10-11-24(28-18-21)31-12-14-32(15-13-31)26(34)29-17-19-6-5-7-20(27)16-19/h3-11,16,18H,2,12-15,17H2,1H3,(H,29,34)(H,30,33)
InChIKeyMDROMKQKAHRAIB-UHFFFAOYSA-N
XLogP3.90
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide (CID 46084610) is 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide is CCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)NCc3cccc(F)c3)CC2)nc1.
What is the InChIKey of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is MDROMKQKAHRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-2-35-23-9-4-3-8-22(23)25(33)30-21-10-11-24(28-18-21)31-12-14-32(15-13-31)26(34)29-17-19-6-5-7-20(27)16-19/h3-11,16,18H,2,12-15,17H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-ethoxybenzoyl)amino]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46084610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).