3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

C27H32FN5O — CID 46231550

IUPAC3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCCCc1cc(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H32FN5O/c1-3-5-21-16-23(22-6-8-25(28)9-7-22)18-24(17-21)26(34)31-20(2)19-32-12-14-33(15-13-32)27-29-10-4-11-30-27/h4,6-11,16-18,20H,3,5,12-15,19H2,1-2H3,(H,31,34)
InChIKeyMFFYBKRVTCDKFD-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.18
Rot. Bonds8

About 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (PubChem CID 46231550) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
PubChem CID46231550
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC Name3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCCCc1cc(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C27H32FN5O/c1-3-5-21-16-23(22-6-8-25(28)9-7-22)18-24(17-21)26(34)31-20(2)19-32-12-14-33(15-13-32)27-29-10-4-11-30-27/h4,6-11,16-18,20H,3,5,12-15,19H2,1-2H3,(H,31,34)
InChIKeyMFFYBKRVTCDKFD-UHFFFAOYSA-N
XLogP4.18
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (CID 46231550) is 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is CCCc1cc(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The InChIKey is MFFYBKRVTCDKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-3-5-21-16-23(22-6-8-25(28)9-7-22)18-24(17-21)26(34)31-20(2)19-32-12-14-33(15-13-32)27-29-10-4-11-30-27/h4,6-11,16-18,20H,3,5,12-15,19H2,1-2H3,(H,31,34).
What are the key properties of 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide has a molecular weight of 461.59 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 46231550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).