(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one

C20H22FN3O3 — CID 125168382

IUPAC(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one
SMILESNCCCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C20H22FN3O3/c21-16-4-1-3-15(13-16)18-19(25)23-10-11-24(18)20(26)14-5-7-17(8-6-14)27-12-2-9-22/h1,3-8,13,18H,2,9-12,22H2,(H,23,25)/t18-/m0/s1
InChIKeyBFLAGZKADJYNQK-SFHVURJKSA-N
MW371.41 g/mol
LogP1.87
Rot. Bonds6

About (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one

(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one (PubChem CID 125168382) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one
PubChem CID125168382
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one
SMILESNCCCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C20H22FN3O3/c21-16-4-1-3-15(13-16)18-19(25)23-10-11-24(18)20(26)14-5-7-17(8-6-14)27-12-2-9-22/h1,3-8,13,18H,2,9-12,22H2,(H,23,25)/t18-/m0/s1
InChIKeyBFLAGZKADJYNQK-SFHVURJKSA-N
XLogP1.87
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[2-[4-(2-aminoethoxy)phenyl]acetyl]-3-(3-fluorophenyl)piperazin-2-one
CID 126430821
(3S)-3-(3-fluorophenyl)-4-[4-(1H-pyrazol-5-yl)benzoyl]piperazin-2-one
CID 95136778
3-(3-fluorophenyl)-4-[4-(2-methyltetrazol-5-yl)benzoyl]piperazin-2-one
CID 77090341
(3R)-3-(3-fluorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
CID 95147843
4-(4-bromobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428493
4-[2-(4-chlorophenoxy)acetyl]-3-(3-chlorophenyl)piperazin-2-one
CID 110656825
N-[1-[2-[(2R)-2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
CID 42501099
3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
CID 74248815
3-(4-fluorophenyl)-4-(4-pyrrol-1-ylbenzoyl)piperazin-2-one
CID 110425971
4-[3-(3-fluorophenyl)propanoyl]-3-phenylpiperazin-2-one
CID 110728490
4-(3,4-dimethoxybenzoyl)-3-phenylpiperazin-2-one
CID 110644585
3-(3-chlorophenyl)-4-(3,5-dimethoxybenzoyl)piperazin-2-one
CID 110656807

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one?
The IUPAC name of (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one (CID 125168382) is (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one is NCCCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2cccc(F)c2)cc1.
What is the InChIKey of (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one?
The InChIKey is BFLAGZKADJYNQK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-16-4-1-3-15(13-16)18-19(25)23-10-11-24(18)20(26)14-5-7-17(8-6-14)27-12-2-9-22/h1,3-8,13,18H,2,9-12,22H2,(H,23,25)/t18-/m0/s1.
What are the key properties of (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one?
(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one has a molecular weight of 371.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 125168382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).