3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

C33H31F3N2O — CID 10098449

IUPAC3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C33H31F3N2O/c34-33(35,36)30-19-11-10-18-28(30)32(27-16-8-3-9-17-27)38-22-20-37(21-23-38)31(39)24-29(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2
InChIKeyMLTWOMDQQFOCMD-UHFFFAOYSA-N
MW528.62 g/mol
LogP7.16
Rot. Bonds7

About 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 10098449) has the molecular formula C33H31F3N2O and a molecular weight of 528.62 g/mol. Its IUPAC name is 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID10098449
Molecular FormulaC33H31F3N2O
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC Name3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C33H31F3N2O/c34-33(35,36)30-19-11-10-18-28(30)32(27-16-8-3-9-17-27)38-22-20-37(21-23-38)31(39)24-29(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2
InChIKeyMLTWOMDQQFOCMD-UHFFFAOYSA-N
XLogP7.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 10098449) is 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is MLTWOMDQQFOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O/c34-33(35,36)30-19-11-10-18-28(30)32(27-16-8-3-9-17-27)38-22-20-37(21-23-38)31(39)24-29(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2.
What are the key properties of 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 528.62 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10098449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).