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

C18H25ClF3N3O — CID 119930211

IUPAC[4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(C(F)(F)F)c1)N1CCN(CC2CCCNC2)CC1
InChIInChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16-5-1-4-15(11-16)17(25)24-9-7-23(8-10-24)13-14-3-2-6-22-12-14;/h1,4-5,11,14,22H,2-3,6-10,12-13H2;1H
InChIKeySBUXPZDQHJRHAM-UHFFFAOYSA-N
MW391.87 g/mol
LogP2.88
Rot. Bonds3

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

[4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 119930211) has the molecular formula C18H25ClF3N3O and a molecular weight of 391.87 g/mol. Its IUPAC name is [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID119930211
Molecular FormulaC18H25ClF3N3O
Molecular Weight391.87 g/mol
Exact Mass391.16
IUPAC Name[4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(C(F)(F)F)c1)N1CCN(CC2CCCNC2)CC1
InChIInChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16-5-1-4-15(11-16)17(25)24-9-7-23(8-10-24)13-14-3-2-6-22-12-14;/h1,4-5,11,14,22H,2-3,6-10,12-13H2;1H
InChIKeySBUXPZDQHJRHAM-UHFFFAOYSA-N
XLogP2.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorophenyl)-[4-(piperidin-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930083
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 119720576
(2,3-dichlorophenyl)-[4-(piperidin-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930219
(3-methoxy-4-methylphenyl)-[4-(piperidin-3-ylmethyl)piperazin-1-yl]methanone
CID 119930660
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119415426
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548

Frequently Asked Questions

What is the IUPAC name of [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 119930211) is [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.O=C(c1cccc(C(F)(F)F)c1)N1CCN(CC2CCCNC2)CC1.
What is the InChIKey of [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is SBUXPZDQHJRHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O.ClH/c19-18(20,21)16-5-1-4-15(11-16)17(25)24-9-7-23(8-10-24)13-14-3-2-6-22-12-14;/h1,4-5,11,14,22H,2-3,6-10,12-13H2;1H.
What are the key properties of [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
[4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperidin-3-ylmethyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119930211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).