(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride

C16H21ClF3N3O — CID 120995892

IUPAC(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H20F3N3O.ClH/c17-16(18,19)13-3-1-12(2-4-13)15(23)22-8-5-14(11-22)21-9-6-20-7-10-21;/h1-4,14,20H,5-11H2;1H
InChIKeyIFHADLUVBQXPHA-UHFFFAOYSA-N
MW363.81 g/mol
LogP2.25
Rot. Bonds2

About (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride

(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 120995892) has the molecular formula C16H21ClF3N3O and a molecular weight of 363.81 g/mol. Its IUPAC name is (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID120995892
Molecular FormulaC16H21ClF3N3O
Molecular Weight363.81 g/mol
Exact Mass363.13
IUPAC Name(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H20F3N3O.ClH/c17-16(18,19)13-3-1-12(2-4-13)15(23)22-8-5-14(11-22)21-9-6-20-7-10-21;/h1-4,14,20H,5-11H2;1H
InChIKeyIFHADLUVBQXPHA-UHFFFAOYSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120995898
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
2-methyl-N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 120997281
2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride
CID 120997636
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120996706
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
N-cyclopropyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120996105
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
(4-pyrrolidin-1-ylpiperidin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 56550837

Frequently Asked Questions

What is the IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 120995892) is (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.O=C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is IFHADLUVBQXPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O.ClH/c17-16(18,19)13-3-1-12(2-4-13)15(23)22-8-5-14(11-22)21-9-6-20-7-10-21;/h1-4,14,20H,5-11H2;1H.
What are the key properties of (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride?
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 363.81 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120995892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).