1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine

C25H32F3N3O — CID 126675733

IUPAC1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2ccc(-c3ccc(COC4CCN(C)C4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H32F3N3O/c1-29-11-13-31(14-12-29)16-22-8-7-21(15-24(22)25(26,27)28)20-5-3-19(4-6-20)18-32-23-9-10-30(2)17-23/h3-8,15,23H,9-14,16-18H2,1-2H3
InChIKeyZXWQOYHFOHMJGX-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.34
Rot. Bonds6

About 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine

1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 126675733) has the molecular formula C25H32F3N3O and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID126675733
Molecular FormulaC25H32F3N3O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2ccc(-c3ccc(COC4CCN(C)C4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H32F3N3O/c1-29-11-13-31(14-12-29)16-22-8-7-21(15-24(22)25(26,27)28)20-5-3-19(4-6-20)18-32-23-9-10-30(2)17-23/h3-8,15,23H,9-14,16-18H2,1-2H3
InChIKeyZXWQOYHFOHMJGX-UHFFFAOYSA-N
XLogP4.34
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[4-(cyclopentyloxymethyl)phenyl]-2-methoxyphenyl]methyl]-4-methylpiperazine
CID 126671889
2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;1-methyl-4-[[4-[4-(pyrrolidin-3-yloxymethyl)phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 145269334
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
2-[4-[1-[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]ethyl]piperazin-1-yl]ethanol
CID 126675756
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
CID 126644281
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749
3-[(4-chlorophenyl)methoxy]-1-methylpiperidine
CID 59165688
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
1-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine
CID 123373563

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine (CID 126675733) is 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine is CN1CCN(Cc2ccc(-c3ccc(COC4CCN(C)C4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is ZXWQOYHFOHMJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O/c1-29-11-13-31(14-12-29)16-22-8-7-21(15-24(22)25(26,27)28)20-5-3-19(4-6-20)18-32-23-9-10-30(2)17-23/h3-8,15,23H,9-14,16-18H2,1-2H3.
What are the key properties of 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine?
1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 447.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 126675733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).