1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

C25H31F3N2O — CID 126671165

IUPAC1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(-c3ccc(COC4CCCC4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H31F3N2O/c1-29-12-14-30(15-13-29)17-22-11-10-21(16-24(22)25(26,27)28)20-8-6-19(7-9-20)18-31-23-4-2-3-5-23/h6-11,16,23H,2-5,12-15,17-18H2,1H3
InChIKeyKAEMAPGOZRDMHN-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.58
Rot. Bonds6

About 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (PubChem CID 126671165) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
PubChem CID126671165
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2ccc(-c3ccc(COC4CCCC4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H31F3N2O/c1-29-12-14-30(15-13-29)17-22-11-10-21(16-24(22)25(26,27)28)20-8-6-19(7-9-20)18-31-23-4-2-3-5-23/h6-11,16,23H,2-5,12-15,17-18H2,1H3
InChIKeyKAEMAPGOZRDMHN-UHFFFAOYSA-N
XLogP5.58
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (CID 126671165) is 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2ccc(-c3ccc(COC4CCCC4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is KAEMAPGOZRDMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-29-12-14-30(15-13-29)17-22-11-10-21(16-24(22)25(26,27)28)20-8-6-19(7-9-20)18-31-23-4-2-3-5-23/h6-11,16,23H,2-5,12-15,17-18H2,1H3.
What are the key properties of 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 432.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 126671165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).