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

C27H32F2N2O2 — CID 158155517

IUPAC2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
SMILESCc1c(CC(=O)c2ccc(F)cc2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C27H32F2N2O2/c1-18-16-30(11-12-31(18)27(33)21-5-3-4-6-21)17-23-14-25(29)13-22(19(23)2)15-26(32)20-7-9-24(28)10-8-20/h7-10,13-14,18,21H,3-6,11-12,15-17H2,1-2H3/t18-/m0/s1
InChIKeyFVQCWOKPLMRYCU-SFHVURJKSA-N
MW454.56 g/mol
LogP4.92
Rot. Bonds6

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

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone (PubChem CID 158155517) has the molecular formula C27H32F2N2O2 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
PubChem CID158155517
Molecular FormulaC27H32F2N2O2
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
SMILESCc1c(CC(=O)c2ccc(F)cc2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C27H32F2N2O2/c1-18-16-30(11-12-31(18)27(33)21-5-3-4-6-21)17-23-14-25(29)13-22(19(23)2)15-26(32)20-7-9-24(28)10-8-20/h7-10,13-14,18,21H,3-6,11-12,15-17H2,1-2H3/t18-/m0/s1
InChIKeyFVQCWOKPLMRYCU-SFHVURJKSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
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-[[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]-4-(3-fluorophenyl)butan-2-one
CID 161150051
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-5-fluoro-2-methylbenzamide
CID 118452397
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
[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
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 118452299
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]pyrrolidine-2-carboxamide
CID 90204065
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]-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-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone (CID 158155517) is 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone is Cc1c(CC(=O)c2ccc(F)cc2)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-(4-fluorophenyl)ethanone?
The InChIKey is FVQCWOKPLMRYCU-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32F2N2O2/c1-18-16-30(11-12-31(18)27(33)21-5-3-4-6-21)17-23-14-25(29)13-22(19(23)2)15-26(32)20-7-9-24(28)10-8-20/h7-10,13-14,18,21H,3-6,11-12,15-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone?
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 454.56 g/mol, XLogP of 4.92, 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]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 158155517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).