1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one

C32H37F2N3O — CID 69039780

IUPAC1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)N1CCC(C(c2ccccc2)N2CCN(C)CC2)CC1
InChIInChI=1S/C32H37F2N3O/c1-24(38)32(27-8-12-29(33)13-9-27,28-10-14-30(34)15-11-28)37-18-16-26(17-19-37)31(25-6-4-3-5-7-25)36-22-20-35(2)21-23-36/h3-15,26,31H,16-23H2,1-2H3
InChIKeyCAWDVYWUUFCTPO-UHFFFAOYSA-N
MW517.66 g/mol
LogP5.50
Rot. Bonds7

About 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one

1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one (PubChem CID 69039780) has the molecular formula C32H37F2N3O and a molecular weight of 517.66 g/mol. Its IUPAC name is 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one
PubChem CID69039780
Molecular FormulaC32H37F2N3O
Molecular Weight517.66 g/mol
Exact Mass517.29
IUPAC Name1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)N1CCC(C(c2ccccc2)N2CCN(C)CC2)CC1
InChIInChI=1S/C32H37F2N3O/c1-24(38)32(27-8-12-29(33)13-9-27,28-10-14-30(34)15-11-28)37-18-16-26(17-19-37)31(25-6-4-3-5-7-25)36-22-20-35(2)21-23-36/h3-15,26,31H,16-23H2,1-2H3
InChIKeyCAWDVYWUUFCTPO-UHFFFAOYSA-N
XLogP5.50
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one (CID 69039780) is 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one is CC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)N1CCC(C(c2ccccc2)N2CCN(C)CC2)CC1.
What is the InChIKey of 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one?
The InChIKey is CAWDVYWUUFCTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O/c1-24(38)32(27-8-12-29(33)13-9-27,28-10-14-30(34)15-11-28)37-18-16-26(17-19-37)31(25-6-4-3-5-7-25)36-22-20-35(2)21-23-36/h3-15,26,31H,16-23H2,1-2H3.
What are the key properties of 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one?
1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one has a molecular weight of 517.66 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-fluorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 69039780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).