(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

C20H21ClFN3O3 — CID 97078833

IUPAC(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3Cl)CC2)CN1Cc1ccco1
InChIInChI=1S/C20H21ClFN3O3/c21-17-11-15(22)3-4-18(17)23-5-7-24(8-6-23)20(27)14-10-19(26)25(12-14)13-16-2-1-9-28-16/h1-4,9,11,14H,5-8,10,12-13H2/t14-/m0/s1
InChIKeyQJVGHYIXPFBIRT-AWEZNQCLSA-N
MW405.86 g/mol
LogP2.77
Rot. Bonds4

About (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one

(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (PubChem CID 97078833) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
PubChem CID97078833
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3Cl)CC2)CN1Cc1ccco1
InChIInChI=1S/C20H21ClFN3O3/c21-17-11-15(22)3-4-18(17)23-5-7-24(8-6-23)20(27)14-10-19(26)25(12-14)13-16-2-1-9-28-16/h1-4,9,11,14H,5-8,10,12-13H2/t14-/m0/s1
InChIKeyQJVGHYIXPFBIRT-AWEZNQCLSA-N
XLogP2.77
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(furan-2-ylmethyl)-4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 112763061
1-(furan-2-ylmethyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51263184
1-(furan-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 44777878
4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 43003170
1-(furan-2-ylmethyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51148502
(4R)-1-(furan-2-ylmethyl)-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93017405
1-(furan-2-ylmethyl)-4-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55950449
4-(4-benzhydrylpiperazine-1-carbonyl)-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 43002728
6-[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137350
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578591
(4S)-1-[(2-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 97311082
1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110886753

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one (CID 97078833) is (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCN(c3ccc(F)cc3Cl)CC2)CN1Cc1ccco1.
What is the InChIKey of (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is QJVGHYIXPFBIRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c21-17-11-15(22)3-4-18(17)23-5-7-24(8-6-23)20(27)14-10-19(26)25(12-14)13-16-2-1-9-28-16/h1-4,9,11,14H,5-8,10,12-13H2/t14-/m0/s1.
What are the key properties of (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one?
(4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 405.86 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-(furan-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 97078833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).