6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide

C24H30F2N4O2 — CID 90704041

IUPAC6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(CCCCCN2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)nc1
InChIInChI=1S/C24H30F2N4O2/c25-21-9-5-18(16-22(21)26)6-10-23(31)30-14-12-29(13-15-30)11-3-1-2-4-20-8-7-19(17-28-20)24(27)32/h5,7-9,16-17H,1-4,6,10-15H2,(H2,27,32)
InChIKeyHDGMWXMTHXNZGF-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.95
Rot. Bonds10

About 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide

6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide (PubChem CID 90704041) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
PubChem CID90704041
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(CCCCCN2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)nc1
InChIInChI=1S/C24H30F2N4O2/c25-21-9-5-18(16-22(21)26)6-10-23(31)30-14-12-29(13-15-30)11-3-1-2-4-20-8-7-19(17-28-20)24(27)32/h5,7-9,16-17H,1-4,6,10-15H2,(H2,27,32)
InChIKeyHDGMWXMTHXNZGF-UHFFFAOYSA-N
XLogP2.95
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?
The IUPAC name of 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide (CID 90704041) is 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide is NC(=O)c1ccc(CCCCCN2CCN(C(=O)CCc3ccc(F)c(F)c3)CC2)nc1.
What is the InChIKey of 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?
The InChIKey is HDGMWXMTHXNZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c25-21-9-5-18(16-22(21)26)6-10-23(31)30-14-12-29(13-15-30)11-3-1-2-4-20-8-7-19(17-28-20)24(27)32/h5,7-9,16-17H,1-4,6,10-15H2,(H2,27,32).
What are the key properties of 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?
6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[3-(3,4-difluorophenyl)propanoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide is sourced from PubChem (CID 90704041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).