[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C26H29FN4O4S — CID 142581467

IUPAC[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(O)(c3ccccc3)CC2)CC1
InChIInChI=1S/C26H29FN4O4S/c1-36(34,35)31-15-13-30(14-16-31)25(32)22-18-28-23-8-7-20(27)17-21(23)24(22)29-11-9-26(33,10-12-29)19-5-3-2-4-6-19/h2-8,17-18,33H,9-16H2,1H3
InChIKeyKSNYZQADVIKYIC-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.58
Rot. Bonds4

About [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 142581467) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID142581467
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(O)(c3ccccc3)CC2)CC1
InChIInChI=1S/C26H29FN4O4S/c1-36(34,35)31-15-13-30(14-16-31)25(32)22-18-28-23-8-7-20(27)17-21(23)24(22)29-11-9-26(33,10-12-29)19-5-3-2-4-6-19/h2-8,17-18,33H,9-16H2,1H3
InChIKeyKSNYZQADVIKYIC-UHFFFAOYSA-N
XLogP2.58
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 142581467) is [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(O)(c3ccccc3)CC2)CC1.
What is the InChIKey of [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is KSNYZQADVIKYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-36(34,35)31-15-13-30(14-16-31)25(32)22-18-28-23-8-7-20(27)17-21(23)24(22)29-11-9-26(33,10-12-29)19-5-3-2-4-6-19/h2-8,17-18,33H,9-16H2,1H3.
What are the key properties of [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 512.61 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 142581467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).