3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one

C26H32FN3O3 — CID 161008210

IUPAC3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one
SMILESCc1c(CC(=O)c2ccc[nH]c2=O)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H32FN3O3/c1-17-15-29(12-13-30(17)26(33)19-6-3-4-7-19)16-22-18(2)20(9-10-23(22)27)14-24(31)21-8-5-11-28-25(21)32/h5,8-11,17,19H,3-4,6-7,12-16H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyTWUAPZSNHIFYHZ-KRWDZBQOSA-N
MW453.56 g/mol
LogP3.47
Rot. Bonds6

About 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one

3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one (PubChem CID 161008210) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one
PubChem CID161008210
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one
SMILESCc1c(CC(=O)c2ccc[nH]c2=O)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H32FN3O3/c1-17-15-29(12-13-30(17)26(33)19-6-3-4-7-19)16-22-18(2)20(9-10-23(22)27)14-24(31)21-8-5-11-28-25(21)32/h5,8-11,17,19H,3-4,6-7,12-16H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyTWUAPZSNHIFYHZ-KRWDZBQOSA-N
XLogP3.47
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-fluorocyclopentyl)ethanone
CID 149064601
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-(1-methylpyrazol-3-yl)ethanone
CID 160869942
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]bicyclo[3.1.0]hexane-6-carboxamide
CID 90209437
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 118452267
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-methoxy-2-phenylacetamide
CID 118452302
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-1-methylpyrazole-3-carboxamide
CID 90204623
[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 118452301
[(2R)-4-[[3-(3-tert-butyl-2,5-dimethylpyrrol-1-yl)-4-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 176904780
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
CID 90204764

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one?
The IUPAC name of 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one (CID 161008210) is 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one is Cc1c(CC(=O)c2ccc[nH]c2=O)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one?
The InChIKey is TWUAPZSNHIFYHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-17-15-29(12-13-30(17)26(33)19-6-3-4-7-19)16-22-18(2)20(9-10-23(22)27)14-24(31)21-8-5-11-28-25(21)32/h5,8-11,17,19H,3-4,6-7,12-16H2,1-2H3,(H,28,32)/t17-/m0/s1.
What are the key properties of 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one?
3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one has a molecular weight of 453.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]acetyl]-1H-pyridin-2-one is sourced from PubChem (CID 161008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).