[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone

C22H22F6N2O — CID 18703556

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CC2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C22H22F6N2O/c1-13-3-4-15(7-14(13)2)8-19-12-29-5-6-30(19)20(31)16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h3-4,7,9-11,19,29H,5-6,8,12H2,1-2H3
InChIKeyXNGOYCGEFZMIDH-UHFFFAOYSA-N
MW444.42 g/mol
LogP5.00
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 18703556) has the molecular formula C22H22F6N2O and a molecular weight of 444.42 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID18703556
Molecular FormulaC22H22F6N2O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CC2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C22H22F6N2O/c1-13-3-4-15(7-14(13)2)8-19-12-29-5-6-30(19)20(31)16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h3-4,7,9-11,19,29H,5-6,8,12H2,1-2H3
InChIKeyXNGOYCGEFZMIDH-UHFFFAOYSA-N
XLogP5.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone (CID 18703556) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(CC2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is XNGOYCGEFZMIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O/c1-13-3-4-15(7-14(13)2)8-19-12-29-5-6-30(19)20(31)16-9-17(21(23,24)25)11-18(10-16)22(26,27)28/h3-4,7,9-11,19,29H,5-6,8,12H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18703556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).