1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C18H24F3N3O2 — CID 120996743

IUPAC1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H24F3N3O2/c19-18(20,21)26-16-4-1-14(2-5-16)3-6-17(25)24-10-7-15(13-24)23-11-8-22-9-12-23/h1-2,4-5,15,22H,3,6-13H2
InChIKeySZMHBABYFPFMQQ-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.02
Rot. Bonds5

About 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 120996743) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID120996743
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H24F3N3O2/c19-18(20,21)26-16-4-1-14(2-5-16)3-6-17(25)24-10-7-15(13-24)23-11-8-22-9-12-23/h1-2,4-5,15,22H,3,6-13H2
InChIKeySZMHBABYFPFMQQ-UHFFFAOYSA-N
XLogP2.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221
2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997590
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-(4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997837
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 119647269
3-phenyl-1-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 120997056
(2R)-4-[3-[4-(trifluoromethoxy)phenyl]propanoyl]morpholine-2-carboxamide
CID 95174211
2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997228
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119595712
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
4-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119251700

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 120996743) is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)cc1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is SZMHBABYFPFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c19-18(20,21)26-16-4-1-14(2-5-16)3-6-17(25)24-10-7-15(13-24)23-11-8-22-9-12-23/h1-2,4-5,15,22H,3,6-13H2.
What are the key properties of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 371.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 120996743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).