2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone

C26H37FN2O3 — CID 157066265

IUPAC2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
SMILESCc1c(CC(=O)C2CCOCC2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H37FN2O3/c1-18-16-28(9-10-29(18)26(31)21-5-3-4-6-21)17-23-14-24(27)13-22(19(23)2)15-25(30)20-7-11-32-12-8-20/h13-14,18,20-21H,3-12,15-17H2,1-2H3/t18-/m0/s1
InChIKeyABXHAEGBAVJMAT-SFHVURJKSA-N
MW444.59 g/mol
LogP3.90
Rot. Bonds6

About 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone (PubChem CID 157066265) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
PubChem CID157066265
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
SMILESCc1c(CC(=O)C2CCOCC2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H37FN2O3/c1-18-16-28(9-10-29(18)26(31)21-5-3-4-6-21)17-23-14-24(27)13-22(19(23)2)15-25(30)20-7-11-32-12-8-20/h13-14,18,20-21H,3-12,15-17H2,1-2H3/t18-/m0/s1
InChIKeyABXHAEGBAVJMAT-SFHVURJKSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
CID 146893166
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
CID 90204998
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one
CID 159483420
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide
CID 130201812
1-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclopentane-1-carboxamide
CID 140694772
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one
CID 161150051
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile
CID 158917031
[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 118452301
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,6-dimethylbenzamide
CID 90204764
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 90209477

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone (CID 157066265) is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone is Cc1c(CC(=O)C2CCOCC2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone?
The InChIKey is ABXHAEGBAVJMAT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-18-16-28(9-10-29(18)26(31)21-5-3-4-6-21)17-23-14-24(27)13-22(19(23)2)15-25(30)20-7-11-32-12-8-20/h13-14,18,20-21H,3-12,15-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone?
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone has a molecular weight of 444.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 157066265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).