N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide

C25H27F2N5O — CID 54386733

IUPACN-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide
SMILESO=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H27F2N5O/c26-21-10-8-19(9-11-21)23(30-24(33)20-5-2-1-3-6-20)7-4-12-31-13-15-32(16-14-31)25-28-17-22(27)18-29-25/h1-3,5-6,8-11,17-18,23H,4,7,12-16H2,(H,30,33)
InChIKeyVDTRJGAICXXJPD-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.83
Rot. Bonds8

About N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide

N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide (PubChem CID 54386733) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide
PubChem CID54386733
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC NameN-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide
SMILESO=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H27F2N5O/c26-21-10-8-19(9-11-21)23(30-24(33)20-5-2-1-3-6-20)7-4-12-31-13-15-32(16-14-31)25-28-17-22(27)18-29-25/h1-3,5-6,8-11,17-18,23H,4,7,12-16H2,(H,30,33)
InChIKeyVDTRJGAICXXJPD-UHFFFAOYSA-N
XLogP3.83
TPSA61.36 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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid
CID 56994409
(1S)-1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 10020651
1-(4-chlorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 59144919
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
4-fluoro-N-[(1R)-1-phenylpentyl]benzamide
CID 2201408
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]benzamide
CID 166453469
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
2-[4-[3-(4-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]pyrimidine
CID 58058011
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]benzamide
CID 101454749
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693
4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
CID 10363230

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide (CID 54386733) is N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide is O=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide?
The InChIKey is VDTRJGAICXXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c26-21-10-8-19(9-11-21)23(30-24(33)20-5-2-1-3-6-20)7-4-12-31-13-15-32(16-14-31)25-28-17-22(27)18-29-25/h1-3,5-6,8-11,17-18,23H,4,7,12-16H2,(H,30,33).
What are the key properties of N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide?
N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide has a molecular weight of 451.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 54386733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).