2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone

C26H36F2N2O2 — CID 149064601

IUPAC2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone
SMILESCc1c(CC(=O)C2(F)CCCC2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H36F2N2O2/c1-18-16-29(13-14-30(18)25(32)20-7-3-4-8-20)17-22-19(2)21(9-10-23(22)27)15-24(31)26(28)11-5-6-12-26/h9-10,18,20H,3-8,11-17H2,1-2H3/t18-/m0/s1
InChIKeyQMMYWIHGHQGDCN-SFHVURJKSA-N
MW446.58 g/mol
LogP4.75
Rot. Bonds6

About 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone (PubChem CID 149064601) has the molecular formula C26H36F2N2O2 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone.

Molecular Properties

Compound Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone
PubChem CID149064601
Molecular FormulaC26H36F2N2O2
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone
SMILESCc1c(CC(=O)C2(F)CCCC2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H36F2N2O2/c1-18-16-29(13-14-30(18)25(32)20-7-3-4-8-20)17-22-19(2)21(9-10-23(22)27)15-24(31)26(28)11-5-6-12-26/h9-10,18,20H,3-8,11-17H2,1-2H3/t18-/m0/s1
InChIKeyQMMYWIHGHQGDCN-SFHVURJKSA-N
XLogP4.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone
CID 160869942
3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one
CID 161008210
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 118452267
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 90209437
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide
CID 130451286
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide
CID 90204623
1-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclopentane-1-carboxamide
CID 140694772
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide
CID 118452302
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
[(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 176904780
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 118452301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone?
The IUPAC name of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone (CID 149064601) is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone.
What is the SMILES notation for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone?
The canonical SMILES for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone is Cc1c(CC(=O)C2(F)CCCC2)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone?
The InChIKey is QMMYWIHGHQGDCN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H36F2N2O2/c1-18-16-29(13-14-30(18)25(32)20-7-3-4-8-20)17-22-19(2)21(9-10-23(22)27)15-24(31)26(28)11-5-6-12-26/h9-10,18,20H,3-8,11-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone?
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone has a molecular weight of 446.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone is sourced from PubChem (CID 149064601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).