6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one

C27H24F2N2O3 — CID 158563399

IUPAC6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one
SMILESO=C1COc2ccc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C27H24F2N2O3/c28-22-6-1-18(2-7-22)26(19-3-8-23(29)9-4-19)30-11-13-31(14-12-30)27(33)20-5-10-25-21(15-20)16-24(32)17-34-25/h1-10,15,26H,11-14,16-17H2
InChIKeyHREATOFDVUWRSC-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.02
Rot. Bonds4

About 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one

6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one (PubChem CID 158563399) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one.

Molecular Properties

Compound Name6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one
PubChem CID158563399
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one
SMILESO=C1COc2ccc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2C1
InChIInChI=1S/C27H24F2N2O3/c28-22-6-1-18(2-7-22)26(19-3-8-23(29)9-4-19)30-11-13-31(14-12-30)27(33)20-5-10-25-21(15-20)16-24(32)17-34-25/h1-10,15,26H,11-14,16-17H2
InChIKeyHREATOFDVUWRSC-UHFFFAOYSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one?
The IUPAC name of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one (CID 158563399) is 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one.
What is the SMILES notation for 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one?
The canonical SMILES for 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one is O=C1COc2ccc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2C1.
What is the InChIKey of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one?
The InChIKey is HREATOFDVUWRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c28-22-6-1-18(2-7-22)26(19-3-8-23(29)9-4-19)30-11-13-31(14-12-30)27(33)20-5-10-25-21(15-20)16-24(32)17-34-25/h1-10,15,26H,11-14,16-17H2.
What are the key properties of 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one?
6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one has a molecular weight of 462.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one is sourced from PubChem (CID 158563399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).