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

C29H36F2N2O2 — CID 161150051

IUPAC1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one
SMILESCc1c(CC(=O)CCc2cccc(F)c2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C29H36F2N2O2/c1-20-18-32(12-13-33(20)29(35)23-7-3-4-8-23)19-25-16-27(31)15-24(21(25)2)17-28(34)11-10-22-6-5-9-26(30)14-22/h5-6,9,14-16,20,23H,3-4,7-8,10-13,17-19H2,1-2H3/t20-/m0/s1
InChIKeyUOOCSMNWAIYQLH-FQEVSTJZSA-N
MW482.62 g/mol
LogP5.24
Rot. Bonds8

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

1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one (PubChem CID 161150051) has the molecular formula C29H36F2N2O2 and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one
PubChem CID161150051
Molecular FormulaC29H36F2N2O2
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one
SMILESCc1c(CC(=O)CCc2cccc(F)c2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C29H36F2N2O2/c1-20-18-32(12-13-33(20)29(35)23-7-3-4-8-23)19-25-16-27(31)15-24(21(25)2)17-28(34)11-10-22-6-5-9-26(30)14-22/h5-6,9,14-16,20,23H,3-4,7-8,10-13,17-19H2,1-2H3/t20-/m0/s1
InChIKeyUOOCSMNWAIYQLH-FQEVSTJZSA-N
XLogP5.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one?
The IUPAC name of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one (CID 161150051) is 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one.
What is the SMILES notation for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one?
The canonical SMILES for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one is Cc1c(CC(=O)CCc2cccc(F)c2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one?
The InChIKey is UOOCSMNWAIYQLH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36F2N2O2/c1-20-18-32(12-13-33(20)29(35)23-7-3-4-8-23)19-25-16-27(31)15-24(21(25)2)17-28(34)11-10-22-6-5-9-26(30)14-22/h5-6,9,14-16,20,23H,3-4,7-8,10-13,17-19H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one?
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one has a molecular weight of 482.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one is sourced from PubChem (CID 161150051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).