1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one

C30H28F6N2O2 — CID 147215754

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one
SMILESCc1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C30H28F6N2O2/c1-20-4-2-3-5-23(20)18-28(40)38-12-10-37(11-13-38)26-8-6-21(7-9-26)16-27(39)17-22-14-24(29(31,32)33)19-25(15-22)30(34,35)36/h2-9,14-15,19H,10-13,16-18H2,1H3
InChIKeyCGBSABYSJUGDFS-UHFFFAOYSA-N
MW562.55 g/mol
LogP6.28
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one (PubChem CID 147215754) has the molecular formula C30H28F6N2O2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one
PubChem CID147215754
Molecular FormulaC30H28F6N2O2
Molecular Weight562.55 g/mol
Exact Mass562.21
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one
SMILESCc1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C30H28F6N2O2/c1-20-4-2-3-5-23(20)18-28(40)38-12-10-37(11-13-38)26-8-6-21(7-9-26)16-27(39)17-22-14-24(29(31,32)33)19-25(15-22)30(34,35)36/h2-9,14-15,19H,10-13,16-18H2,1H3
InChIKeyCGBSABYSJUGDFS-UHFFFAOYSA-N
XLogP6.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 133343259
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
CID 1057811
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113075631
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113075520
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one (CID 147215754) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one is Cc1ccccc1CC(=O)N1CCN(c2ccc(CC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one?
The InChIKey is CGBSABYSJUGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N2O2/c1-20-4-2-3-5-23(20)18-28(40)38-12-10-37(11-13-38)26-8-6-21(7-9-26)16-27(39)17-22-14-24(29(31,32)33)19-25(15-22)30(34,35)36/h2-9,14-15,19H,10-13,16-18H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one has a molecular weight of 562.55 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one is sourced from PubChem (CID 147215754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).