[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

C18H25ClF3N3O — CID 119579598

IUPAC[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2(C(F)(F)F)CCN(Cc3ccccc3)C2)CCN1.Cl
InChIInChI=1S/C18H24F3N3O.ClH/c1-14-11-24(10-8-22-14)16(25)17(18(19,20)21)7-9-23(13-17)12-15-5-3-2-4-6-15;/h2-6,14,22H,7-13H2,1H3;1H
InChIKeyLJKVEMPQGBPGCA-UHFFFAOYSA-N
MW391.87 g/mol
LogP2.68
Rot. Bonds3

About [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119579598) has the molecular formula C18H25ClF3N3O and a molecular weight of 391.87 g/mol. Its IUPAC name is [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119579598
Molecular FormulaC18H25ClF3N3O
Molecular Weight391.87 g/mol
Exact Mass391.16
IUPAC Name[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2(C(F)(F)F)CCN(Cc3ccccc3)C2)CCN1.Cl
InChIInChI=1S/C18H24F3N3O.ClH/c1-14-11-24(10-8-22-14)16(25)17(18(19,20)21)7-9-23(13-17)12-15-5-3-2-4-6-15;/h2-6,14,22H,7-13H2,1H3;1H
InChIKeyLJKVEMPQGBPGCA-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806
[(3S)-3-methylpiperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;hydrochloride
CID 166513712
(3-methylpiperazin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone;hydrochloride
CID 166513714
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
(1-benzylcyclopropyl)-(3-methylpiperazin-1-yl)methanone
CID 119579725
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 124856779
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
(4-benzyl-2-methylpiperazin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 169115361
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119579598) is [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)C2(C(F)(F)F)CCN(Cc3ccccc3)C2)CCN1.Cl.
What is the InChIKey of [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is LJKVEMPQGBPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O.ClH/c1-14-11-24(10-8-22-14)16(25)17(18(19,20)21)7-9-23(13-17)12-15-5-3-2-4-6-15;/h2-6,14,22H,7-13H2,1H3;1H.
What are the key properties of [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119579598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).