4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid

C28H35FN2O5 — CID 160600941

IUPAC4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid
SMILESCOc1cc([C@@H](C)C[C@H]2CC[C@@H](c3ccc(CC(=O)N4CCNC(=O)C4)cc3)C2)ccc1F.O=CO
InChIInChI=1S/C27H33FN2O3.CH2O2/c1-18(22-9-10-24(28)25(16-22)33-2)13-20-5-8-23(14-20)21-6-3-19(4-7-21)15-27(32)30-12-11-29-26(31)17-30;2-1-3/h3-4,6-7,9-10,16,18,20,23H,5,8,11-15,17H2,1-2H3,(H,29,31);1H,(H,2,3)/t18-,20+,23+;/m0./s1
InChIKeyREGMUBHBBIWBNC-GWZVDPBBSA-N
MW498.60 g/mol
LogP4.11
Rot. Bonds7

About 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid

4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid (PubChem CID 160600941) has the molecular formula C28H35FN2O5 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid.

Molecular Properties

Compound Name4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid
PubChem CID160600941
Molecular FormulaC28H35FN2O5
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid
SMILESCOc1cc([C@@H](C)C[C@H]2CC[C@@H](c3ccc(CC(=O)N4CCNC(=O)C4)cc3)C2)ccc1F.O=CO
InChIInChI=1S/C27H33FN2O3.CH2O2/c1-18(22-9-10-24(28)25(16-22)33-2)13-20-5-8-23(14-20)21-6-3-19(4-7-21)15-27(32)30-12-11-29-26(31)17-30;2-1-3/h3-4,6-7,9-10,16,18,20,23H,5,8,11-15,17H2,1-2H3,(H,29,31);1H,(H,2,3)/t18-,20+,23+;/m0./s1
InChIKeyREGMUBHBBIWBNC-GWZVDPBBSA-N
XLogP4.11
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
CID 147328914
4-[2-(5-chloro-2-methoxyanilino)acetyl]piperazin-2-one
CID 32895414
1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
CID 158069261
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102
4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one
CID 167654166
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
CID 75298646
4-[2-(3-methylphenyl)acetyl]piperazin-2-one
CID 55126787
5-[(1S)-3-[(2S)-2-(2-fluoro-5-methoxyphenyl)propyl]cyclopentyl]-1H-pyridin-2-one
CID 153215199
4-[(3R)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazin-2-one
CID 94677270

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid?
The IUPAC name of 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid (CID 160600941) is 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid.
What is the SMILES notation for 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid?
The canonical SMILES for 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid is COc1cc([C@@H](C)C[C@H]2CC[C@@H](c3ccc(CC(=O)N4CCNC(=O)C4)cc3)C2)ccc1F.O=CO.
What is the InChIKey of 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid?
The InChIKey is REGMUBHBBIWBNC-GWZVDPBBSA-N. The full InChI is InChI=1S/C27H33FN2O3.CH2O2/c1-18(22-9-10-24(28)25(16-22)33-2)13-20-5-8-23(14-20)21-6-3-19(4-7-21)15-27(32)30-12-11-29-26(31)17-30;2-1-3/h3-4,6-7,9-10,16,18,20,23H,5,8,11-15,17H2,1-2H3,(H,29,31);1H,(H,2,3)/t18-,20+,23+;/m0./s1.
What are the key properties of 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid?
4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid has a molecular weight of 498.60 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid is sourced from PubChem (CID 160600941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).