1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine

C18H22F3N3 — CID 174548914

IUPAC1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCc1cc(C(c2cccc(C(F)(F)F)c2)N2CCNCC2)c(C)[nH]1
InChIInChI=1S/C18H22F3N3/c1-12-10-16(13(2)23-12)17(24-8-6-22-7-9-24)14-4-3-5-15(11-14)18(19,20)21/h3-5,10-11,17,22-23H,6-9H2,1-2H3
InChIKeyGNZPFALTTJQCEA-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.64
Rot. Bonds3

About 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine

1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 174548914) has the molecular formula C18H22F3N3 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID174548914
Molecular FormulaC18H22F3N3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCc1cc(C(c2cccc(C(F)(F)F)c2)N2CCNCC2)c(C)[nH]1
InChIInChI=1S/C18H22F3N3/c1-12-10-16(13(2)23-12)17(24-8-6-22-7-9-24)14-4-3-5-15(11-14)18(19,20)21/h3-5,10-11,17,22-23H,6-9H2,1-2H3
InChIKeyGNZPFALTTJQCEA-UHFFFAOYSA-N
XLogP3.64
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(R)-thiophen-3-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171179883
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[1,3-benzodioxol-5-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4022492
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[(5-ethylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4271045
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine (CID 174548914) is 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine is Cc1cc(C(c2cccc(C(F)(F)F)c2)N2CCNCC2)c(C)[nH]1.
What is the InChIKey of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is GNZPFALTTJQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3/c1-12-10-16(13(2)23-12)17(24-8-6-22-7-9-24)14-4-3-5-15(11-14)18(19,20)21/h3-5,10-11,17,22-23H,6-9H2,1-2H3.
What are the key properties of 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 337.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 174548914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).