1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride

C19H27ClF3N3O — CID 120996972

IUPAC1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCCC(C(=O)N1CCC(N2CCNCC2)C1)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C19H26F3N3O.ClH/c1-2-17(14-4-3-5-15(12-14)19(20,21)22)18(26)25-9-6-16(13-25)24-10-7-23-8-11-24;/h3-5,12,16-17,23H,2,6-11,13H2,1H3;1H
InChIKeyZYDAHAFSCQWAQW-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.13
Rot. Bonds4

About 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride

1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (PubChem CID 120996972) has the molecular formula C19H27ClF3N3O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
PubChem CID120996972
Molecular FormulaC19H27ClF3N3O
Molecular Weight405.89 g/mol
Exact Mass405.18
IUPAC Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCCC(C(=O)N1CCC(N2CCNCC2)C1)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C19H26F3N3O.ClH/c1-2-17(14-4-3-5-15(12-14)19(20,21)22)18(26)25-9-6-16(13-25)24-10-7-23-8-11-24;/h3-5,12,16-17,23H,2,6-11,13H2,1H3;1H
InChIKeyZYDAHAFSCQWAQW-UHFFFAOYSA-N
XLogP3.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119402443
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119491462
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 120996310
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 119388692
3-methyl-2-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995506
2-[(2R)-4-[(2R)-2-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124683785
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
N-piperidin-3-yl-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119427331
1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 154840919
(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 97009437

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (CID 120996972) is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The canonical SMILES for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is CCC(C(=O)N1CCC(N2CCNCC2)C1)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The InChIKey is ZYDAHAFSCQWAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O.ClH/c1-2-17(14-4-3-5-15(12-14)19(20,21)22)18(26)25-9-6-16(13-25)24-10-7-23-8-11-24;/h3-5,12,16-17,23H,2,6-11,13H2,1H3;1H.
What are the key properties of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride has a molecular weight of 405.89 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 120996972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).