2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide

C25H27F2N5O — CID 18348688

IUPAC2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27F2N5O/c26-19-4-8-21(9-5-19)32(22-10-6-20(27)7-11-22)14-2-13-30-15-17-31(18-16-30)25-23(24(28)33)3-1-12-29-25/h1,3-12H,2,13-18H2,(H2,28,33)
InChIKeyRWCOOVTYYIFGTK-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.81
Rot. Bonds8

About 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide

2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 18348688) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID18348688
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27F2N5O/c26-19-4-8-21(9-5-19)32(22-10-6-20(27)7-11-22)14-2-13-30-15-17-31(18-16-30)25-23(24(28)33)3-1-12-29-25/h1,3-12H,2,13-18H2,(H2,28,33)
InChIKeyRWCOOVTYYIFGTK-UHFFFAOYSA-N
XLogP3.81
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide (CID 18348688) is 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide is NC(=O)c1cccnc1N1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is RWCOOVTYYIFGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c26-19-4-8-21(9-5-19)32(22-10-6-20(27)7-11-22)14-2-13-30-15-17-31(18-16-30)25-23(24(28)33)3-1-12-29-25/h1,3-12H,2,13-18H2,(H2,28,33).
What are the key properties of 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide?
2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 18348688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).