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

C30H29F2N5O — CID 46231496

IUPAC3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H29F2N5O/c1-21(20-36-13-15-37(16-14-36)30-33-11-2-12-34-30)35-29(38)26-18-24(22-3-7-27(31)8-4-22)17-25(19-26)23-5-9-28(32)10-6-23/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,38)
InChIKeyPSJQHHQUIVUEHD-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.03
Rot. Bonds7

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

3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (PubChem CID 46231496) has the molecular formula C30H29F2N5O and a molecular weight of 513.59 g/mol. Its IUPAC name is 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
PubChem CID46231496
Molecular FormulaC30H29F2N5O
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H29F2N5O/c1-21(20-36-13-15-37(16-14-36)30-33-11-2-12-34-30)35-29(38)26-18-24(22-3-7-27(31)8-4-22)17-25(19-26)23-5-9-28(32)10-6-23/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,38)
InChIKeyPSJQHHQUIVUEHD-UHFFFAOYSA-N
XLogP5.03
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (CID 46231496) is 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The InChIKey is PSJQHHQUIVUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O/c1-21(20-36-13-15-37(16-14-36)30-33-11-2-12-34-30)35-29(38)26-18-24(22-3-7-27(31)8-4-22)17-25(19-26)23-5-9-28(32)10-6-23/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,38).
What are the key properties of 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 46231496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).