1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one

C23H21F6N3O4 — CID 46109796

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6N3O4/c24-22(25,26)16-8-14(9-17(11-16)23(27,28)29)12-32-13-15(10-19(32)33)20(34)30-3-5-31(6-4-30)21(35)18-2-1-7-36-18/h1-2,7-9,11,15H,3-6,10,12-13H2
InChIKeyKMWJEOZLFFPSJM-UHFFFAOYSA-N
MW517.43 g/mol
LogP3.65
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 46109796) has the molecular formula C23H21F6N3O4 and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID46109796
Molecular FormulaC23H21F6N3O4
Molecular Weight517.43 g/mol
Exact Mass517.14
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6N3O4/c24-22(25,26)16-8-14(9-17(11-16)23(27,28)29)12-32-13-15(10-19(32)33)20(34)30-3-5-31(6-4-30)21(35)18-2-1-7-36-18/h1-2,7-9,11,15H,3-6,10,12-13H2
InChIKeyKMWJEOZLFFPSJM-UHFFFAOYSA-N
XLogP3.65
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109813
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
CID 46109822
(4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
CID 93018068
4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-pentylpyrrolidin-2-one
CID 113185700
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 55891693
1-(furan-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 44777878
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 119410591
(4R)-1-(4-ethylphenyl)-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9390081
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 120655849
4-(4-phenylpiperidine-1-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 143724939
1-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 47039174

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 46109796) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCN(C(=O)c3ccco3)CC2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is KMWJEOZLFFPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O4/c24-22(25,26)16-8-14(9-17(11-16)23(27,28)29)12-32-13-15(10-19(32)33)20(34)30-3-5-31(6-4-30)21(35)18-2-1-7-36-18/h1-2,7-9,11,15H,3-6,10,12-13H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 517.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 46109796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).