6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide

C25H28F2N6O2 — CID 68737416

IUPAC6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)nc1
InChIInChI=1S/C25H28F2N6O2/c26-21-5-2-19(16-22(21)27)3-7-24(34)33-14-12-32(13-15-33)23-6-4-20(17-30-23)25(35)29-8-1-10-31-11-9-28-18-31/h2,4-6,9,11,16-18H,1,3,7-8,10,12-15H2,(H,29,35)
InChIKeyBHHWOMVCVFNXKO-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.66
Rot. Bonds9

About 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide

6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 68737416) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
PubChem CID68737416
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)nc1
InChIInChI=1S/C25H28F2N6O2/c26-21-5-2-19(16-22(21)27)3-7-24(34)33-14-12-32(13-15-33)23-6-4-20(17-30-23)25(35)29-8-1-10-31-11-9-28-18-31/h2,4-6,9,11,16-18H,1,3,7-8,10,12-15H2,(H,29,35)
InChIKeyBHHWOMVCVFNXKO-UHFFFAOYSA-N
XLogP2.66
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide (CID 68737416) is 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide is O=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)nc1.
What is the InChIKey of 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is BHHWOMVCVFNXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c26-21-5-2-19(16-22(21)27)3-7-24(34)33-14-12-32(13-15-33)23-6-4-20(17-30-23)25(35)29-8-1-10-31-11-9-28-18-31/h2,4-6,9,11,16-18H,1,3,7-8,10,12-15H2,(H,29,35).
What are the key properties of 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide?
6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 68737416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).