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

C24H22F7N3O2 — CID 46109813

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(c3ccccc3F)CC2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7N3O2/c25-19-3-1-2-4-20(19)32-5-7-33(8-6-32)22(36)16-11-21(35)34(14-16)13-15-9-17(23(26,27)28)12-18(10-15)24(29,30)31/h1-4,9-10,12,16H,5-8,11,13-14H2
InChIKeyQDSNQEPAIAQCOD-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.56
Rot. Bonds4

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 46109813) has the molecular formula C24H22F7N3O2 and a molecular weight of 517.45 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID46109813
Molecular FormulaC24H22F7N3O2
Molecular Weight517.45 g/mol
Exact Mass517.16
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCN(c3ccccc3F)CC2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F7N3O2/c25-19-3-1-2-4-20(19)32-5-7-33(8-6-32)22(36)16-11-21(35)34(14-16)13-15-9-17(23(26,27)28)12-18(10-15)24(29,30)31/h1-4,9-10,12,16H,5-8,11,13-14H2
InChIKeyQDSNQEPAIAQCOD-UHFFFAOYSA-N
XLogP4.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109796
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 46109895
(4S)-1-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8551047
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-phenylpiperidine-1-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 143724939
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 55891693
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709
1-[(2-fluorophenyl)methyl]-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113183445
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
(4R)-1-(2-fluorophenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 31203885

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 46109813) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCN(c3ccccc3F)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-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QDSNQEPAIAQCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7N3O2/c25-19-3-1-2-4-20(19)32-5-7-33(8-6-32)22(36)16-11-21(35)34(14-16)13-15-9-17(23(26,27)28)12-18(10-15)24(29,30)31/h1-4,9-10,12,16H,5-8,11,13-14H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 517.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 46109813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).