(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C22H23ClFN3O2 — CID 97311082

IUPAC(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClFN3O2/c23-20-4-2-1-3-16(20)14-27-15-17(13-21(27)28)22(29)26-11-9-25(10-12-26)19-7-5-18(24)6-8-19/h1-8,17H,9-15H2/t17-/m0/s1
InChIKeyZLGRUNHSCFXGRS-KRWDZBQOSA-N
MW415.90 g/mol
LogP3.18
Rot. Bonds4

About (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 97311082) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID97311082
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClFN3O2/c23-20-4-2-1-3-16(20)14-27-15-17(13-21(27)28)22(29)26-11-9-25(10-12-26)19-7-5-18(24)6-8-19/h1-8,17H,9-15H2/t17-/m0/s1
InChIKeyZLGRUNHSCFXGRS-KRWDZBQOSA-N
XLogP3.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
CID 25362673
(4R)-1-(2-ethylphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9081525
1-[(2-chlorophenyl)methyl]-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42653481
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55604569
1-(4-chlorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17082146
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
1-[(2-chlorophenyl)methyl]-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113183633
1-[(2-fluorophenyl)methyl]-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113183445
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 46109895
4-(4-benzylpiperazine-1-carbonyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 113183434
1-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46663955
(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 97078833

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 97311082) is (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)CN1Cc1ccccc1Cl.
What is the InChIKey of (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is ZLGRUNHSCFXGRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c23-20-4-2-1-3-16(20)14-27-15-17(13-21(27)28)22(29)26-11-9-25(10-12-26)19-7-5-18(24)6-8-19/h1-8,17H,9-15H2/t17-/m0/s1.
What are the key properties of (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 415.90 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 97311082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).