N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide

C33H31FN4O3 — CID 139760427

IUPACN-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccccc3)CC2)c2cccnc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H31FN4O3/c34-28-12-8-26(9-13-28)32(40)36-29-14-10-27(11-15-29)33(41)38(30-7-4-18-35-23-30)22-21-37-19-16-25(17-20-37)31(39)24-5-2-1-3-6-24/h1-15,18,23,25H,16-17,19-22H2,(H,36,40)
InChIKeyQBLIBUVDLXKGGZ-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.71
Rot. Bonds9

About N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide

N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide (PubChem CID 139760427) has the molecular formula C33H31FN4O3 and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide
PubChem CID139760427
Molecular FormulaC33H31FN4O3
Molecular Weight550.63 g/mol
Exact Mass550.24
IUPAC NameN-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccccc3)CC2)c2cccnc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H31FN4O3/c34-28-12-8-26(9-13-28)32(40)36-29-14-10-27(11-15-29)33(41)38(30-7-4-18-35-23-30)22-21-37-19-16-25(17-20-37)31(39)24-5-2-1-3-6-24/h1-15,18,23,25H,16-17,19-22H2,(H,36,40)
InChIKeyQBLIBUVDLXKGGZ-UHFFFAOYSA-N
XLogP5.71
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide?
The IUPAC name of N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide (CID 139760427) is N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide?
The canonical SMILES for N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide is O=C(Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccccc3)CC2)c2cccnc2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide?
The InChIKey is QBLIBUVDLXKGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O3/c34-28-12-8-26(9-13-28)32(40)36-29-14-10-27(11-15-29)33(41)38(30-7-4-18-35-23-30)22-21-37-19-16-25(17-20-37)31(39)24-5-2-1-3-6-24/h1-15,18,23,25H,16-17,19-22H2,(H,36,40).
What are the key properties of N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide?
N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide has a molecular weight of 550.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzoylpiperidin-1-yl)ethyl]-4-[(4-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 139760427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).