(1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C17H18F3N3O — CID 2532675

IUPAC(1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N3O/c1-21-7-3-6-15(21)16(24)23-10-8-22(9-11-23)14-5-2-4-13(12-14)17(18,19)20/h2-7,12H,8-11H2,1H3
InChIKeyZHUIWDNUHXZRFR-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.01
Rot. Bonds2

About (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 2532675) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID2532675
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H18F3N3O/c1-21-7-3-6-15(21)16(24)23-10-8-22(9-11-23)14-5-2-4-13(12-14)17(18,19)20/h2-7,12H,8-11H2,1H3
InChIKeyZHUIWDNUHXZRFR-UHFFFAOYSA-N
XLogP3.01
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 2532675) is (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cn1cccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is ZHUIWDNUHXZRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-21-7-3-6-15(21)16(24)23-10-8-22(9-11-23)14-5-2-4-13(12-14)17(18,19)20/h2-7,12H,8-11H2,1H3.
What are the key properties of (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 337.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2532675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).