1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea

C26H29F2N5O — CID 59840335

IUPAC1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(NCCCCN1CCN(c2ccc(F)cc2F)CC1)Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H29F2N5O/c27-22-7-10-25(24(28)18-22)33-16-14-32(15-17-33)13-2-1-12-30-26(34)31-23-8-5-20(6-9-23)21-4-3-11-29-19-21/h3-11,18-19H,1-2,12-17H2,(H2,30,31,34)
InChIKeySTAXIOANGTVLOF-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.75
Rot. Bonds8

About 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea

1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea (PubChem CID 59840335) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea
PubChem CID59840335
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(NCCCCN1CCN(c2ccc(F)cc2F)CC1)Nc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H29F2N5O/c27-22-7-10-25(24(28)18-22)33-16-14-32(15-17-33)13-2-1-12-30-26(34)31-23-8-5-20(6-9-23)21-4-3-11-29-19-21/h3-11,18-19H,1-2,12-17H2,(H2,30,31,34)
InChIKeySTAXIOANGTVLOF-UHFFFAOYSA-N
XLogP4.75
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
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 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea (CID 59840335) is 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea is O=C(NCCCCN1CCN(c2ccc(F)cc2F)CC1)Nc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea?
The InChIKey is STAXIOANGTVLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O/c27-22-7-10-25(24(28)18-22)33-16-14-32(15-17-33)13-2-1-12-30-26(34)31-23-8-5-20(6-9-23)21-4-3-11-29-19-21/h3-11,18-19H,1-2,12-17H2,(H2,30,31,34).
What are the key properties of 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea?
1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea has a molecular weight of 465.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 59840335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).