1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine

C23H26F3N3O — CID 155274276

IUPAC1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESC=C1C(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)CCN1c1ccc(C)cc1
InChIInChI=1S/C23H26F3N3O/c1-17-3-5-20(6-4-17)29-12-11-22(18(29)2)28-15-13-27(14-16-28)19-7-9-21(10-8-19)30-23(24,25)26/h3-10,22H,2,11-16H2,1H3
InChIKeyOQHSNYPEVWHIIM-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.81
Rot. Bonds4

About 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine

1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine (PubChem CID 155274276) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine
PubChem CID155274276
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine
SMILESC=C1C(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)CCN1c1ccc(C)cc1
InChIInChI=1S/C23H26F3N3O/c1-17-3-5-20(6-4-17)29-12-11-22(18(29)2)28-15-13-27(14-16-28)19-7-9-21(10-8-19)30-23(24,25)26/h3-10,22H,2,11-16H2,1H3
InChIKeyOQHSNYPEVWHIIM-UHFFFAOYSA-N
XLogP4.81
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-5-sulfanylidene-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrrolidin-2-one
CID 146648656
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 98263453
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
4-deuterio-1-[4-(trifluoromethoxy)phenyl]piperidine
CID 175691853
4-cyclopropyl-5-methyl-2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine
CID 145096210
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione
CID 58576390
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
The IUPAC name of 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine (CID 155274276) is 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine.
What is the SMILES notation for 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
The canonical SMILES for 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine is C=C1C(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)CCN1c1ccc(C)cc1.
What is the InChIKey of 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
The InChIKey is OQHSNYPEVWHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-17-3-5-20(6-4-17)29-12-11-22(18(29)2)28-15-13-27(14-16-28)19-7-9-21(10-8-19)30-23(24,25)26/h3-10,22H,2,11-16H2,1H3.
What are the key properties of 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine?
1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine has a molecular weight of 417.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylidene-1-(4-methylphenyl)pyrrolidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]piperazine is sourced from PubChem (CID 155274276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).