1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C22H30F3N3O2 — CID 91925131

IUPAC1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCC1(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C22H30F3N3O2/c1-4-21(9-10-27(15-21)19(29)16(2)3)28-13-11-26(12-14-28)20(30)17-7-5-6-8-18(17)22(23,24)25/h5-8,16H,4,9-15H2,1-3H3
InChIKeyCYTIQJHRYPLJAD-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.50
Rot. Bonds4

About 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 91925131) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID91925131
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCC1(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C22H30F3N3O2/c1-4-21(9-10-27(15-21)19(29)16(2)3)28-13-11-26(12-14-28)20(30)17-7-5-6-8-18(17)22(23,24)25/h5-8,16H,4,9-15H2,1-3H3
InChIKeyCYTIQJHRYPLJAD-UHFFFAOYSA-N
XLogP3.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-4-methylpiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 80707552
N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]acetamide
CID 154499668
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 106838854
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
3-propan-2-yl-8-[2-(trifluoromethyl)benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494060
(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide
CID 95112229
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626
(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 138384123
3-ethyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 114508244
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
1-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 136549485

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 91925131) is 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is CCC1(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is CYTIQJHRYPLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c1-4-21(9-10-27(15-21)19(29)16(2)3)28-13-11-26(12-14-28)20(30)17-7-5-6-8-18(17)22(23,24)25/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 425.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-3-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 91925131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).