1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

C22H29F3N4O2 — CID 86958202

IUPAC1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCN1CCCC(N2CCN(C(=O)c3cc(N4CCCC4=O)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H29F3N4O2/c1-26-6-2-4-18(15-26)27-8-10-28(11-9-27)21(31)16-12-17(22(23,24)25)14-19(13-16)29-7-3-5-20(29)30/h12-14,18H,2-11,15H2,1H3
InChIKeyHAYFBQUDGYEVCD-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.68
Rot. Bonds3

About 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 86958202) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID86958202
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCN1CCCC(N2CCN(C(=O)c3cc(N4CCCC4=O)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H29F3N4O2/c1-26-6-2-4-18(15-26)27-8-10-28(11-9-27)21(31)16-12-17(22(23,24)25)14-19(13-16)29-7-3-5-20(29)30/h12-14,18H,2-11,15H2,1H3
InChIKeyHAYFBQUDGYEVCD-UHFFFAOYSA-N
XLogP2.68
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 136523359
1-[3-[4-(methylamino)piperidine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 119561222
(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid
CID 129468770
(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 119369481
3-(2-oxopyrrolidin-1-yl)-N-piperidin-3-yl-5-(trifluoromethyl)benzamide
CID 119425956
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119456665
(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
N-(2-aminoethyl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119383232
N-(2-amino-2-ethylbutyl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119641158
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 86958237
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 119654050

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 86958202) is 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is CN1CCCC(N2CCN(C(=O)c3cc(N4CCCC4=O)cc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is HAYFBQUDGYEVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c1-26-6-2-4-18(15-26)27-8-10-28(11-9-27)21(31)16-12-17(22(23,24)25)14-19(13-16)29-7-3-5-20(29)30/h12-14,18H,2-11,15H2,1H3.
What are the key properties of 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?
1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 438.49 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 86958202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).