(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one

C19H17FN4O2 — CID 126453334

IUPAC(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)Cc2nc3ccccc3[nH]2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FN4O2/c20-13-5-3-4-12(10-13)18-19(26)21-8-9-24(18)17(25)11-16-22-14-6-1-2-7-15(14)23-16/h1-7,10,18H,8-9,11H2,(H,21,26)(H,22,23)/t18-/m0/s1
InChIKeyUWSWLYVFQYGKKC-SFHVURJKSA-N
MW352.37 g/mol
LogP1.94
Rot. Bonds3

About (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one

(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one (PubChem CID 126453334) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
PubChem CID126453334
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)Cc2nc3ccccc3[nH]2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FN4O2/c20-13-5-3-4-12(10-13)18-19(26)21-8-9-24(18)17(25)11-16-22-14-6-1-2-7-15(14)23-16/h1-7,10,18H,8-9,11H2,(H,21,26)(H,22,23)/t18-/m0/s1
InChIKeyUWSWLYVFQYGKKC-SFHVURJKSA-N
XLogP1.94
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-[2-[4-(2-aminoethoxy)phenyl]acetyl]-3-(3-fluorophenyl)piperazin-2-one
CID 126430821
3-(3-fluorophenyl)-4-[2-(2-phenylimidazol-1-yl)acetyl]piperazin-2-one
CID 72862229
3-(3-chlorophenyl)-4-[2-(4-fluorophenyl)acetyl]piperazin-2-one
CID 110656819
4-[3-(3-fluorophenyl)propanoyl]-3-phenylpiperazin-2-one
CID 110728490
4-[2-(2-fluorophenyl)acetyl]-3-phenylpiperazin-2-one
CID 110728495
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737054
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737053
(3S)-4-[3-(1H-benzimidazol-2-yl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 95194149
(3R)-3-(3-fluorophenyl)-4-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]piperazin-2-one
CID 95861004
3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
CID 74248815
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one?
The IUPAC name of (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one (CID 126453334) is (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one is O=C1NCCN(C(=O)Cc2nc3ccccc3[nH]2)[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one?
The InChIKey is UWSWLYVFQYGKKC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17FN4O2/c20-13-5-3-4-12(10-13)18-19(26)21-8-9-24(18)17(25)11-16-22-14-6-1-2-7-15(14)23-16/h1-7,10,18H,8-9,11H2,(H,21,26)(H,22,23)/t18-/m0/s1.
What are the key properties of (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one?
(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one has a molecular weight of 352.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 126453334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).